Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Xu, Jiayi; Lund, Colton; Patel, Prajay; Kim, Yu Lim; Liu, Cong

doi:10.3390/catal14040224

Title: Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

Journal Article · 28 March 2024 · Catalysts

DOI: https://doi.org/10.3390/catal14040224 · OSTI ID:2434021

^[1]; Lund, Colton ^[2];

^[3];

^[1]; Liu, Cong ^[1]

Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of North Texas, Denton, TX (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Dallas, Irving, TX (United States)

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2434021

Journal Information:: Catalysts, Journal Name: Catalysts Journal Issue: 4 Vol. 14; ISSN 2073-4344

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (159)

Opportunities and Challenges of Interface Engineering in Bimetallic Nanostructure for Enhanced Electrocatalysis Shao, Qi; Wang, Pengtang; Huang, Xiaoqing Advanced Functional Materials, Vol. 29, Issue 3 https://doi.org/10.1002/adfm.201806419	journal	November 2018
Dynamic Evolution of Active Sites in Electrocatalytic CO ₂ Reduction Reaction: Fundamental Understanding and Recent Progress Lai, Wenchuan; Ma, Zesong; Zhang, Jiawei Advanced Functional Materials, Vol. 32, Issue 16 https://doi.org/10.1002/adfm.202111193	journal	January 2022
Comprehensive Understandings into Complete Reconstruction of Precatalysts: Synthesis, Applications, and Characterizations Liu, Xiong; Meng, Jiashen; Zhu, Jiexin Advanced Materials, Vol. 33, Issue 32 https://doi.org/10.1002/adma.202007344	journal	May 2021
Engineering Local Coordination Environments of Atomically Dispersed and Heteroatom‐Coordinated Single Metal Site Electrocatalysts for Clean Energy‐Conversion Zhu, Yuanzhi; Sokolowski, Joshua; Song, Xiancheng Advanced Energy Materials, Vol. 10, Issue 11 https://doi.org/10.1002/aenm.201902844	journal	November 2019
Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J. Angewandte Chemie International Edition, Vol. 45, Issue 18 https://doi.org/10.1002/anie.200504386	journal	April 2006
Chemistry with Methane: Concepts Rather than Recipes Schwarz, Helmut Angewandte Chemie International Edition, Vol. 50, Issue 43 https://doi.org/10.1002/anie.201006424	journal	June 2011
A Graphene‐Supported Single‐Atom FeN ₅ Catalytic Site for Efficient Electrochemical CO ₂ Reduction Zhang, Huinian; Li, Jing; Xi, Shibo Angewandte Chemie International Edition, Vol. 58, Issue 42 https://doi.org/10.1002/anie.201906079	journal	October 2019
Electroreduction of CO ₂ on Single-Site Copper-Nitrogen-Doped Carbon Material: Selective Formation of Ethanol and Reversible Restructuration of the Metal Sites Karapinar, Dilan; Huan, Ngoc Tran; Ranjbar Sahraie, Nastaran Angewandte Chemie International Edition, Vol. 58, Issue 42 https://doi.org/10.1002/anie.201907994	journal	September 2019
Manipulating the Geometric and Electronic Structures of Manganese Nitrides for Ammonia Synthesis Shan, Nannan; Huang, Chaoran; Lee, Robert T. ChemCatChem, Vol. 12, Issue 8 https://doi.org/10.1002/cctc.201902383	journal	March 2020
Chemistry with ADF te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J. Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967 https://doi.org/10.1002/jcc.1056	journal	January 2001
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Computational Screening of Efficient Single‐Atom Catalysts Based on Graphitic Carbon Nitride (g‐C ₃ N ₄ ) for Nitrogen Electroreduction Chen, Zhe; Zhao, Jingxiang; Cabrera, Carlos R. Small Methods, Vol. 3, Issue 6 https://doi.org/10.1002/smtd.201800368	journal	October 2018
Defect Engineering on CeO₂‐Based Catalysts for Heterogeneous Catalytic Applications Yang, Chunming; Lu, Yuxuan; Zhang, Le Small Structures, Vol. 2, Issue 12 https://doi.org/10.1002/sstr.202100058	journal	September 2021
Software update: the ORCA program system, version 4.0: Software update Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1327	journal	July 2017
Atomistic modeling of electrocatalysis: Are we there yet? Abidi, Nawras; Lim, Kang Rui Garrick; Seh, Zhi Wei WIREs Computational Molecular Science, Vol. 11, Issue 3 https://doi.org/10.1002/wcms.1499	journal	August 2020
Software update: The ORCA program system—Version 5.0 Neese, Frank WIREs Computational Molecular Science, Vol. 12, Issue 5 https://doi.org/10.1002/wcms.1606	journal	March 2022
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
Universality in Heterogeneous Catalysis Nørskov, J. K.; Bligaard, T.; Logadottir, A. Journal of Catalysis, Vol. 209, Issue 2 https://doi.org/10.1006/jcat.2002.3615	journal	July 2002
The electronic structure effect in heterogeneous catalysis Nilsson, A.; Pettersson, L. G. M.; Hammer, B. Catalysis Letters, Vol. 100, Issue 3-4 https://doi.org/10.1007/s10562-004-3434-9	journal	April 2005
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends Medford, Andrew J.; Shi, Chuan; Hoffmann, Max J. Catalysis Letters, Vol. 145, Issue 3 https://doi.org/10.1007/s10562-015-1495-6	journal	February 2015
In Situ X-ray Absorption Spectroscopy Studies of Nanoscale Electrocatalysts Wang, Maoyu; Árnadóttir, Líney; Xu, Zhichuan J. Nano-Micro Letters, Vol. 11, Issue 1 https://doi.org/10.1007/s40820-019-0277-x	journal	June 2019
Electronic factors determining the reactivity of metal surfaces Hammer, B.; Nørskov, J. K. Surface Science, Vol. 343, Issue 3 https://doi.org/10.1016/0039-6028(96)80007-0	journal	December 1995
Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals Neese, Frank; Olbrich, Gottfried Chemical Physics Letters, Vol. 362, Issue 1-2 https://doi.org/10.1016/S0009-2614(02)01053-9	journal	August 2002
Dehydrogenation and oxydehydrogenation of paraffins to olefins Bhasin, M. M.; McCain, J. H.; Vora, B. V. Applied Catalysis A: General, Vol. 221, Issue 1-2, p. 397-419 https://doi.org/10.1016/S0926-860X(01)00816-X	journal	November 2001
Intrinsic properties of nitrogen-rich carbon nitride for oxygen reduction reaction Xu, Jiayi; Liu, Bin Applied Surface Science, Vol. 500 https://doi.org/10.1016/j.apsusc.2019.144020	journal	January 2020
Evolution of Ni coordination configuration during one-pot pyrolysis synthesis of Ni-g-C3N4 single atom catalyst Wang, Hao; Liao, Jiangwen; Zhong, Jiajun Carbon, Vol. 214 https://doi.org/10.1016/j.carbon.2023.118348	journal	October 2023
Identifying Cu-oxo species in Cu-zeolites by XAS: A theoretical survey by DFT-assisted XANES simulation and EXAFS wavelet transform Pankin, Ilia A.; Martini, Andrea; Lomachenko, Kirill A. Catalysis Today, Vol. 345 https://doi.org/10.1016/j.cattod.2019.09.032	journal	April 2020
On silsesquioxanes’ accuracy as molecular models for silica-grafted complexes in heterogeneous catalysis Quadrelli, Elsje Alessandra; Basset, Jean-Marie Coordination Chemistry Reviews, Vol. 254, Issue 5-6 https://doi.org/10.1016/j.ccr.2009.09.031	journal	March 2010
Mechanistic understanding of support effect on the activity and selectivity of indium oxide catalysts for CO2 hydrogenation Regalado Vera, Clarita Y.; Manavi, Narges; Zhou, Zheng Chemical Engineering Journal, Vol. 426 https://doi.org/10.1016/j.cej.2021.131767	journal	December 2021
Carrier Dynamics Engineering for High-Performance Electron-Transport-Layer-free Perovskite Photovoltaics Han, Qiwei; Ding, Jie; Bai, Yusong Chem, Vol. 4, Issue 10 https://doi.org/10.1016/j.chempr.2018.08.004	journal	October 2018
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
A comparative study of synthesized and commercial A-type zeolite-supported Pt catalysts for selective CO oxidation in H2H2-rich stream Luengnaruemitchai, A.; Nimsuk, M.; Naknam, P. International Journal of Hydrogen Energy, Vol. 33, Issue 1 https://doi.org/10.1016/j.ijhydene.2007.09.003	journal	January 2008
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis Bligaard, T.; Nørskov, J. K.; Dahl, S. Journal of Catalysis, Vol. 224, Issue 1 https://doi.org/10.1016/j.jcat.2004.02.034	journal	May 2004
Influence of basicity on 1,3-butadiene formation from catalytic 2,3-butanediol dehydration over γ-alumina Zeng, Fan; Tenn, William J.; Aki, Sudhir N. V. K. Journal of Catalysis, Vol. 344 https://doi.org/10.1016/j.jcat.2016.09.003	journal	December 2016
An alloy chemistry strategy to tailoring the d-band center of Ni by Cu for efficient and selective catalytic hydrogenation of furfural Tang, Feiying; Wang, Liqiang; Dessie Walle, Maru Journal of Catalysis, Vol. 383 https://doi.org/10.1016/j.jcat.2020.01.019	journal	March 2020
Understanding the dynamic evolution of atomically dispersed Cu catalyst for CO2 electrochemical conversion using integrated XANES analysis and mechanistic studies Xu, Jiayi; Patel, Prajay; Liu, Di-Jia Journal of Catalysis, Vol. 425 https://doi.org/10.1016/j.jcat.2023.06.020	journal	September 2023
Tuning/exploiting Strong Metal-Support Interaction (SMSI) in Heterogeneous Catalysis Pan, Chun-Jern; Tsai, Meng-Che; Su, Wei-Nien Journal of the Taiwan Institute of Chemical Engineers, Vol. 74 https://doi.org/10.1016/j.jtice.2017.02.012	journal	May 2017
Characterization of oxygenated species at water/Pt(111) interfaces from DFT energetics and XPS simulations Zeng, Zhenhua; Greeley, Jeffrey Nano Energy, Vol. 29 https://doi.org/10.1016/j.nanoen.2016.05.044	journal	November 2016
Engineering atomically dispersed metal sites for electrocatalytic energy conversion Liang, Zibin; Guo, Wenhan; Zhao, Ruo Nano Energy, Vol. 64 https://doi.org/10.1016/j.nanoen.2019.103917	journal	October 2019
Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica Liu, Cong; Camacho-Bunquin, Jeffrey; Ferrandon, Magali Polyhedron, Vol. 152 https://doi.org/10.1016/j.poly.2018.06.006	journal	September 2018
Modeling the Structural Heterogeneity of Vicinal Silanols and Its Effects on TiCl₄ Grafting onto Amorphous Silica Khan, Salman A.; Godahewa, Sahan M.; Wimalasiri, Pubudu N. Chemistry of Materials, Vol. 34, Issue 9 https://doi.org/10.1021/acs.chemmater.1c04016	journal	April 2022
In Situ / Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy Timoshenko, Janis; Roldan Cuenya, Beatriz Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c00396	journal	September 2020
Computational Ligand Descriptors for Catalyst Design Durand, Derek J.; Fey, Natalie Chemical Reviews, Vol. 119, Issue 11 https://doi.org/10.1021/acs.chemrev.8b00588	journal	October 2018
Electronic Structure of Manganese Corroles Revisited: X-ray Structures, Optical and X-ray Absorption Spectroscopies, and Electrochemistry as Probes of Ligand Noninnocence Ganguly, Sumit; MCormick, Laura J.; Conradie, Jeanet Inorganic Chemistry, Vol. 57, Issue 16 https://doi.org/10.1021/acs.inorgchem.8b00537	journal	April 2018
OpenMKM: An Open-Source C++ Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic Reactions Medasani, Bharat; Kasiraju, Sashank; Vlachos, Dionisios G. Journal of Chemical Information and Modeling, Vol. 63, Issue 11 https://doi.org/10.1021/acs.jcim.3c00088	journal	May 2023
Site-Averaged Ab Initio Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports Shayesteh Zadeh, Armin; Khan, Salman A.; Vandervelden, Craig Journal of Chemical Theory and Computation, Vol. 19, Issue 10 https://doi.org/10.1021/acs.jctc.3c00160	journal	April 2023
Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis An, Suming; Patel, Prajay; Liu, Cong The Journal of Physical Chemistry A, Vol. 126, Issue 23 https://doi.org/10.1021/acs.jpca.2c02153	journal	June 2022
Hydrogen Activation by Silica-Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals Plascencia, Cesar; Curtiss, Larry A.; Liu, Cong The Journal of Physical Chemistry A, Vol. 123, Issue 1 https://doi.org/10.1021/acs.jpca.8b08340	journal	December 2018
Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight Zandkarimi, Borna; Sun, Geng; Halder, Avik The Journal of Physical Chemistry C, Vol. 124, Issue 18 https://doi.org/10.1021/acs.jpcc.0c02823	journal	April 2020
Graphene-Based Dual-Metal Sites for Oxygen Reduction Reaction: A Theoretical Study Xu, Jiayi; Elangovan, Ayyappan; Li, Jun The Journal of Physical Chemistry C, Vol. 125, Issue 4 https://doi.org/10.1021/acs.jpcc.0c10617	journal	January 2021
Single-Molecule Kinetics of Styrene Hydrogenation on Silica-Supported Vanadium: The Role of Disorder for Single-Atom Catalysts Wells, Robert H.; An, Suming; Patel, Prajay The Journal of Physical Chemistry C, Vol. 125, Issue 37 https://doi.org/10.1021/acs.jpcc.1c04759	journal	September 2021
Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and CuPd Clusters in Conditions of Oxidative Dehydrogenation of Propane: Dynamic Changes in Composition and Size Poths, Patricia; Sun, Geng; Sautet, Philippe The Journal of Physical Chemistry C, Vol. 126, Issue 4 https://doi.org/10.1021/acs.jpcc.1c10356	journal	January 2022
Integrated Experimental and Computational K-Edge X-ray Absorption Near-Edge Structure Analysis of Vanadium Catalysts Patel, Prajay; Lu, Zheng; Jafari, Mehrafshan G. The Journal of Physical Chemistry C, Vol. 126, Issue 29 https://doi.org/10.1021/acs.jpcc.2c02049	journal	July 2022
Unraveling Electronic Trends in O* and OH* Surface Adsorption in the MO ₂ Transition-Metal Oxide Series Comer, Benjamin M.; Li, Jiang; Abild-Pedersen, Frank The Journal of Physical Chemistry C, Vol. 126, Issue 18 https://doi.org/10.1021/acs.jpcc.2c02381	journal	April 2022
Mitigating Coke Formations for Dry Reforming of Methane on Dual-Site Catalysts: A Microkinetic Modeling Study Manavi, Narges; Liu, Bin The Journal of Physical Chemistry C, Vol. 127, Issue 5 https://doi.org/10.1021/acs.jpcc.2c06788	journal	January 2023
Adsorption, Dissociation, and Spillover of Hydrogen over Au/TiO ₂ Catalysts: The Effects of Cluster Size and Metal–Support Interaction from DFT Wan, Wenjia; Nie, Xiaowa; Janik, Michael J. The Journal of Physical Chemistry C, Vol. 122, Issue 31 https://doi.org/10.1021/acs.jpcc.8b05482	journal	July 2018
Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping Aljama, Hassan; Nørskov, Jens K.; Abild-Pedersen, Frank The Journal of Physical Chemistry C, Vol. 122, Issue 39 https://doi.org/10.1021/acs.jpcc.8b06682	journal	September 2018
Modeling C–H Bond Activation and Oxidations of Alkanes over Cu–MOR Using First-Principles Methods Xu, Jiayi; Liu, Bin The Journal of Physical Chemistry C, Vol. 123, Issue 16 https://doi.org/10.1021/acs.jpcc.9b00194	journal	April 2019
First-Principles Study of the Ligand Substituent Effect on ORR Catalysis by Metallocorroles Nagaprasad Reddy, Samala; Krishnamurthy, Chethana Bhadravathi; Grinberg, Ilya The Journal of Physical Chemistry C, Vol. 124, Issue 21 https://doi.org/10.1021/acs.jpcc.9b11990	journal	April 2020
Machine-Learning-Augmented Chemisorption Model for CO ₂ Electroreduction Catalyst Screening Ma, Xianfeng; Li, Zheng; Achenie, Luke E. K. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01660	journal	August 2015
Tailoring the Catalytic Properties of Metal Nanoparticles via Support Interactions Ahmadi, M.; Mistry, H.; Roldan Cuenya, B. The Journal of Physical Chemistry Letters, Vol. 7, Issue 17 https://doi.org/10.1021/acs.jpclett.6b01198	journal	August 2016
Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane Schwarz, Helmut; González-Navarrete, Patricio; Li, Jilai Organometallics, Vol. 36, Issue 1 https://doi.org/10.1021/acs.organomet.6b00372	journal	June 2016
Nontraditional Catalyst Supports in Surface Organometallic Chemistry Witzke, Ryan J.; Chapovetsky, Alon; Conley, Matthew P. ACS Catalysis, Vol. 10, Issue 20 https://doi.org/10.1021/acscatal.0c03350	journal	September 2020
Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst Patel, Prajay; Wells, Robert H.; Kaphan, David M. ACS Catalysis, Vol. 11, Issue 12 https://doi.org/10.1021/acscatal.1c00688	journal	June 2021
Enhancement of the Oxygen Reduction Reaction Activity of Pt by Tuning Its d-Band Center via Transition Metal Oxide Support Interactions Ando, Fuma; Gunji, Takao; Tanabe, Toyokazu ACS Catalysis, Vol. 11, Issue 15 https://doi.org/10.1021/acscatal.1c01868	journal	July 2021
Structure–Activity Relationships in Lewis Acid–Base Heterogeneous Catalysis Abdelgaid, Mona; Mpourmpakis, Giannis ACS Catalysis, Vol. 12, Issue 8 https://doi.org/10.1021/acscatal.2c00229	journal	March 2022
Lithium-Ion Battery Materials as Tunable, “Redox Non-Innocent” Catalyst Supports Chapovetsky, Alon; Kennedy, Robert M.; Witzke, Ryan ACS Catalysis, Vol. 12, Issue 12 https://doi.org/10.1021/acscatal.2c00935	journal	June 2022
Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies Das, Ujjal; Zhang, Guanghui; Hu, Bo ACS Catalysis, Vol. 5, Issue 12 https://doi.org/10.1021/acscatal.5b01699	journal	November 2015
Significant Contribution of Intrinsic Carbon Defects to Oxygen Reduction Activity Jiang, Yufei; Yang, Lijun; Sun, Tao ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b01835	journal	October 2015
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities Bligaard, Thomas; Bullock, R. Morris; Campbell, Charles T. ACS Catalysis, Vol. 6, Issue 4 https://doi.org/10.1021/acscatal.6b00183	journal	March 2016
Tuning Electronic Structures of Nonprecious Ternary Alloys Encapsulated in Graphene Layers for Optimizing Overall Water Splitting Activity Yang, Yang; Lin, Zhiyu; Gao, Shiqi ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b02573	journal	December 2016
Ethylene Hydrogenation over Pt/TiO ₂ : A Charge-Sensitive Reaction Gunasooriya, G. T. Kasun Kalhara; Seebauer, Edmund G.; Saeys, Mark ACS Catalysis, Vol. 7, Issue 3 https://doi.org/10.1021/acscatal.6b02906	journal	February 2017
Suppression of Hydrogen Evolution Reaction in Electrochemical N ₂ Reduction Using Single-Atom Catalysts: A Computational Guideline Choi, Changhyeok; Back, Seoin; Kim, Na-Young ACS Catalysis, Vol. 8, Issue 8 https://doi.org/10.1021/acscatal.8b00905	journal	July 2018
Approaches for Understanding and Controlling Interfacial Effects in Oxide-Supported Metal Catalysts Ro, Insoo; Resasco, Joaquin; Christopher, Phillip ACS Catalysis, Vol. 8, Issue 8 https://doi.org/10.1021/acscatal.8b02071	journal	July 2018
Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported Ga _x Pt _y Catalysts Bauer, Tanja; Maisel, Sven; Blaumeiser, Dominik ACS Catalysis, Vol. 9, Issue 4 https://doi.org/10.1021/acscatal.8b04578	journal	February 2019
In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes Dreimann, J. M.; Kohls, E.; Warmeling, H. F. W. ACS Catalysis, Vol. 9, Issue 5 https://doi.org/10.1021/acscatal.8b05066	journal	April 2019
Evaluating the Catalytic Efficiency of Paired, Single-Atom Catalysts for the Oxygen Reduction Reaction Hunter, Michelle A.; Fischer, Julia M. T. A.; Yuan, Qinghong ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b02178	journal	July 2019
Experimental Observation of Redox-Induced Fe–N Switching Behavior as a Determinant Role for Oxygen Reduction Activity Jia, Qingying; Ramaswamy, Nagappan; Hafiz, Hasnain ACS Nano, Vol. 9, Issue 12 https://doi.org/10.1021/acsnano.5b05984	journal	October 2015
Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide Abbasi, Pedram; Asadi, Mohammad; Liu, Cong ACS Nano, Vol. 11, Issue 1 https://doi.org/10.1021/acsnano.6b06392	journal	December 2016
Interfacing Epitaxial Dinickel Phosphide to 2D Nickel Thiophosphate Nanosheets for Boosting Electrocatalytic Water Splitting Liang, Qinghua; Zhong, Lixiang; Du, Chengfeng ACS Nano, Vol. 13, Issue 7 https://doi.org/10.1021/acsnano.9b02510	journal	July 2019
Theoretical Analysis of Fe K-Edge XANES on Iron Pentacarbonyl Chen, Wei-Ting; Hsu, Che-Wei; Lee, Jyh-Fu ACS Omega, Vol. 5, Issue 10 https://doi.org/10.1021/acsomega.9b03887	journal	March 2020
Improved Oxygen Reduction Activity in Heteronuclear FeCo-Codoped Graphene: A Theoretical Study Meng, Yanan; Yin, Cong; Li, Kai ACS Sustainable Chemistry & Engineering, Vol. 7, Issue 20 https://doi.org/10.1021/acssuschemeng.9b04058	journal	September 2019
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis Yang, Xiao-Feng; Wang, Aiqin; Qiao, Botao Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar300361m	journal	April 2013
The Protonation States of Oxo-Bridged Mn ^IV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy Krewald, Vera; Lassalle-Kaiser, Benedikt; Boron, Thaddeus T. Inorganic Chemistry, Vol. 52, Issue 22 https://doi.org/10.1021/ic4008203	journal	October 2013
Silsesquioxanes as models for silica surfaces Feher, Frank J.; Newman, David A.; Walzer, John F. Journal of the American Chemical Society, Vol. 111, Issue 5 https://doi.org/10.1021/ja00187a028	journal	March 1989
A New Type of Strong Metal–Support Interaction and the Production of H ₂ through the Transformation of Water on Pt/CeO ₂ (111) and Pt/CeO _x /TiO ₂ (110) Catalysts Bruix, Albert; Rodriguez, José A.; Ramírez, Pedro J. Journal of the American Chemical Society, Vol. 134, Issue 21 https://doi.org/10.1021/ja302070k	journal	May 2012
Oxidation State and Surface Reconstruction of Cu under CO ₂ Reduction Conditions from In Situ X-ray Characterization Lee, Soo Hong; Lin, John C.; Farmand, Maryam Journal of the American Chemical Society, Vol. 143, Issue 2 https://doi.org/10.1021/jacs.0c10017	journal	December 2020
Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries Trummer, David; Searles, Keith; Algasov, Alexander Journal of the American Chemical Society, Vol. 143, Issue 19 https://doi.org/10.1021/jacs.0c10791	journal	May 2021
A Theory-Guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition-Metal Catalysts Chen, Yizhen; Rana, Rachita; Sours, Tyler Journal of the American Chemical Society, Vol. 143, Issue 48 https://doi.org/10.1021/jacs.1c07116	journal	November 2021
Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe–N–C Materials Hutchison, Phillips; Rice, Peter S.; Warburton, Robert E. Journal of the American Chemical Society, Vol. 144, Issue 36 https://doi.org/10.1021/jacs.2c05779	journal	August 2022
Carbon Dioxide Conversion to Methanol over Size-Selected Cu ₄ Clusters at Low Pressures Liu, Cong; Yang, Bing; Tyo, Eric Journal of the American Chemical Society, Vol. 137, Issue 27 https://doi.org/10.1021/jacs.5b03668	journal	July 2015
Sub-4 nm PtZn Intermetallic Nanoparticles for Enhanced Mass and Specific Activities in Catalytic Electrooxidation Reaction Qi, Zhiyuan; Xiao, Chaoxian; Liu, Cong Journal of the American Chemical Society, Vol. 139, Issue 13 https://doi.org/10.1021/jacs.6b12780	journal	March 2017
Design of N-Coordinated Dual-Metal Sites: A Stable and Active Pt-Free Catalyst for Acidic Oxygen Reduction Reaction Wang, Jing; Huang, Zhengqing; Liu, Wei Journal of the American Chemical Society, Vol. 139, Issue 48 https://doi.org/10.1021/jacs.7b10385	journal	November 2017
Evidence for Redox Mechanisms in Organometallic Chemisorption and Reactivity on Sulfated Metal Oxides Klet, Rachel C.; Kaphan, David M.; Liu, Cong Journal of the American Chemical Society, Vol. 140, Issue 20 https://doi.org/10.1021/jacs.8b00995	journal	April 2018
Versatile Strategy for Tuning ORR Activity of a Single Fe-N ₄ Site by Controlling Electron-Withdrawing/Donating Properties of a Carbon Plane Mun, Yeongdong; Lee, Seonggyu; Kim, Kyeounghak Journal of the American Chemical Society, Vol. 141, Issue 15 https://doi.org/10.1021/jacs.8b13543	journal	March 2019
Electrophilic Organoiridium(III) Pincer Complexes on Sulfated Zirconia for Hydrocarbon Activation and Functionalization Syed, Zoha H.; Kaphan, David M.; Perras, Frédéric A. Journal of the American Chemical Society, Vol. 141, Issue 15 https://doi.org/10.1021/jacs.9b00896	journal	March 2019
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard The Journal of Physical Chemistry A, Vol. 115, Issue 21 https://doi.org/10.1021/jp202489s	journal	June 2011
CO ₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis Liu, Cong; Cundari, Thomas R.; Wilson, Angela K. The Journal of Physical Chemistry C, Vol. 116, Issue 9 https://doi.org/10.1021/jp210480c	journal	February 2012
Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis Cheng, Jun; Hu, P.; Ellis, Peter The Journal of Physical Chemistry C, Vol. 112, Issue 5 https://doi.org/10.1021/jp711191j	journal	February 2008
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory ^† DeBeer George, Serena; Petrenko, Taras; Neese, Frank The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp803174m	journal	December 2008
Unravelling the Nature of Gold Surface Sites by Combining IR Spectroscopy and DFT Calculations. Implications in Catalysis Boronat, M.; Concepción, P.; Corma, A. The Journal of Physical Chemistry C, Vol. 113, Issue 38 https://doi.org/10.1021/jp905157r	journal	August 2009
Simulation of XPS C1s Spectra of Organic Monolayers by Quantum Chemical Methods Giesbers, Marcel; Marcelis, Antonius T. M.; Zuilhof, Han Langmuir, Vol. 29, Issue 15 https://doi.org/10.1021/la400445s	journal	April 2013
Why gold is the noblest of all the metals Hammer, B.; Norskov, J. K. Nature, Vol. 376, Issue 6537 https://doi.org/10.1038/376238a0	journal	July 1995
Mild oxidation of methane to methanol or acetic acid on supported isolated rhodium catalysts Shan, Junjun; Li, Mengwei; Allard, Lawrence F. Nature, Vol. 551, Issue 7682 https://doi.org/10.1038/nature24640	journal	November 2017
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
High performance platinum single atom electrocatalyst for oxygen reduction reaction Liu, Jing; Jiao, Menggai; Lu, Lanlu Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15938	journal	July 2017
Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol Grundner, Sebastian; Markovits, Monica A. C.; Li, Guanna Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8546	journal	June 2015
Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials Zitolo, Andrea; Goellner, Vincent; Armel, Vanessa Nature Materials, Vol. 14, Issue 9 https://doi.org/10.1038/nmat4367	journal	August 2015
Single rhodium atoms anchored in micropores for efficient transformation of methane under mild conditions Tang, Yu; Li, Yuting; Fung, Victor Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03235-7	journal	March 2018
Interfacial electronic structure engineering on molybdenum sulfide for robust dual-pH hydrogen evolution Liu, Mingqiang; Wang, Jia-Ao; Klysubun, Wantana Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25647-8	journal	September 2021
Dynamic transformation of cubic copper catalysts during CO2 electroreduction and its impact on catalytic selectivity Grosse, Philipp; Yoon, Aram; Rettenmaier, Clara Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26743-5	journal	November 2021
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms Guda, A. A.; Guda, S. A.; Martini, A. npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00664-9	journal	December 2021
Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol Wu, Yimin A.; McNulty, Ian; Liu, Cong Nature Energy, Vol. 4, Issue 11 https://doi.org/10.1038/s41560-019-0490-3	journal	November 2019
Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity van Deelen, Tom W.; Hernández Mejía, Carlos; de Jong, Krijn P. Nature Catalysis, Vol. 2, Issue 11 https://doi.org/10.1038/s41929-019-0364-x	journal	November 2019
Induced activation of the commercial Cu/ZnO/Al2O3 catalyst for the steam reforming of methanol Li, Didi; Xu, Fang; Tang, Xuan Nature Catalysis, Vol. 5, Issue 2 https://doi.org/10.1038/s41929-021-00729-4	journal	January 2022
Natural bond Orbitals and Extensions of Localized Bonding Concepts Weinhold, Frank; Landis, Clark R. Chem. Educ. Res. Pract., Vol. 2, Issue 2 https://doi.org/10.1039/B1RP90011K	journal	January 2001
Computational studies of electrochemical CO ₂ reduction on subnanometer transition metal clusters Liu, Cong; He, Haiying; Zapol, Peter Phys. Chem. Chem. Phys., Vol. 16, Issue 48 https://doi.org/10.1039/C4CP02690J	journal	January 2014
Triggering the electrocatalytic hydrogen evolution activity of the inert two-dimensional MoS ₂ surface via single-atom metal doping Deng, Jiao; Li, Haobo; Xiao, Jianping Energy & Environmental Science, Vol. 8, Issue 5 https://doi.org/10.1039/C5EE00751H	journal	January 2015
Correction: Ligand K-edge XAS, DFT, and TDDFT analysis of pincer linker variations in Rh(i) PNP complexes: reactivity insights from electronic structure Lee, Kyounghoon; Wei, Haochuan; Blake, Anastasia V. Dalton Transactions, Vol. 45, Issue 27 https://doi.org/10.1039/C6DT90109C	journal	January 2016
Machine-learning prediction of the d-band center for metals and bimetals Takigawa, Ichigaku; Shimizu, Ken-ichi; Tsuda, Koji RSC Advances, Vol. 6, Issue 58 https://doi.org/10.1039/C6RA04345C	journal	January 2016
Isolated, well-defined organovanadium( iii ) on silica: single-site catalyst for hydrogenation of alkenes and alkynes Sohn, H.; Camacho-Bunquin, J.; Langeslay, R. R. Chemical Communications, Vol. 53, Issue 53 https://doi.org/10.1039/C7CC01876B	journal	January 2017
Metal–support interactions in catalysts for environmental remediation Fujiwara, Kakeru; Okuyama, Kikuo; Pratsinis, Sotiris E. Environmental Science: Nano, Vol. 4, Issue 11 https://doi.org/10.1039/C7EN00678K	journal	January 2017
Modulating the oxygen reduction activity of heteroatom-doped carbon catalysts via the triple effect: charge, spin density and ligand effect Yang, Na; Li, Li; Li, Jing Chemical Science, Vol. 9, Issue 26 https://doi.org/10.1039/C8SC01801D	journal	January 2018
Atomically dispersed metal–nitrogen–carbon catalysts for fuel cells: advances in catalyst design, electrode performance, and durability improvement He, Yanghua; Liu, Shengwen; Priest, Cameron Chemical Society Reviews, Vol. 49, Issue 11 https://doi.org/10.1039/C9CS00903E	journal	January 2020
Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm Vandervelden, Craig; Khan, Salman Ahmad; Scott, Susannah L. Reaction Chemistry & Engineering https://doi.org/10.1039/C9RE00356H	journal	January 2019
Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression Khan, Salman A.; Vandervelden, Craig A.; Scott, Susannah L. Reaction Chemistry & Engineering https://doi.org/10.1039/C9RE00357F	journal	January 2020
Theoretical insights into single-atom catalysts Li, Lulu; Chang, Xin; Lin, Xiaoyun Chemical Society Reviews, Vol. 49, Issue 22 https://doi.org/10.1039/D0CS00795A	journal	January 2020
Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number Choi, Changhyeok; Yoon, Sungho; Jung, Yousung Chemical Science, Vol. 12, Issue 10 https://doi.org/10.1039/D0SC05632D	journal	January 2021
Trends in computational molecular catalyst design Soyemi, Ademola; Szilvási, Tibor Dalton Transactions, Vol. 50, Issue 30 https://doi.org/10.1039/D1DT01754C	journal	January 2021
Supported vanadium oxide in heterogeneous catalysis: elucidating the structure–activity relationship with spectroscopy Muylaert, Ilke; Van Der Voort, Pascal Physical Chemistry Chemical Physics, Vol. 11, Issue 16 https://doi.org/10.1039/b819808j	journal	January 2009
EXAFS as a tool to interrogate the size and shape of mono and bimetallic catalyst nanoparticles Beale, Andrew M.; Weckhuysen, Bert M. Physical Chemistry Chemical Physics, Vol. 12, Issue 21 https://doi.org/10.1039/b925206a	journal	January 2010
Density functional theory calculations of XPS binding energy shift for nitrogen-containing graphene-like structures Artyushkova, K.; Kiefer, B.; Halevi, B. Chemical Communications, Vol. 49, Issue 25 https://doi.org/10.1039/c3cc40324f	journal	January 2013
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.480097	journal	October 1999
Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning Liu, Yang; Marcella, Nicholas; Timoshenko, Janis The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5126597	journal	October 2019
WIEN2k: An APW+lo program for calculating the properties of solids Blaha, Peter; Schwarz, Karlheinz; Tran, Fabien The Journal of Chemical Physics, Vol. 152, Issue 7 https://doi.org/10.1063/1.5143061	journal	February 2020
The ORCA quantum chemistry program package Neese, Frank; Wennmohs, Frank; Becker, Ute The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0004608	journal	June 2020
Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
Copper nanoparticle ensembles for selective electroreduction of CO ₂ to C ₂ –C ₃ products Kim, Dohyung; Kley, Christopher S.; Li, Yifan Proceedings of the National Academy of Sciences, Vol. 114, Issue 40 https://doi.org/10.1073/pnas.1711493114	journal	September 2017
Fe-porphyrin carbon matrix as a bifunctional catalyst for oxygen reduction and CO ₂ reduction from theoretical perspective Liu, Shize; Cheng, Lin; Wang, Wencheng Molecular Physics, Vol. 117, Issue 14 https://doi.org/10.1080/00268976.2018.1544673	journal	November 2018
M-porphyrin (M = Mn, Co) carbon materials as oxygen reduction catalysts from density functional studies Zhao, Jie; Wang, Wencheng; Qu, Xiaochun Molecular Physics, Vol. 118, Issue 13 https://doi.org/10.1080/00268976.2019.1687949	journal	November 2019
What is NBO analysis and how is it useful? Weinhold, F.; Landis, C. R.; Glendening, E. D. International Reviews in Physical Chemistry, Vol. 35, Issue 3 https://doi.org/10.1080/0144235X.2016.1192262	journal	June 2016
Practical principles of density functional theory for catalytic reaction simulations on metal surfaces – from theory to applications Shan, Nannan; Zhou, Mingxia; Hanchett, Mary K. Molecular Simulation, Vol. 43, Issue 10-11 https://doi.org/10.1080/08927022.2017.1303687	journal	March 2017
Self-consistent aspects of x-ray absorption calculations Bunău, O.; Joly, Y. Journal of Physics: Condensed Matter, Vol. 21, Issue 34 https://doi.org/10.1088/0953-8984/21/34/345501	journal	August 2009
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes Guda, A. A.; Guda, S. A.; Soldatov, M. A. Journal of Physics: Conference Series, Vol. 712 https://doi.org/10.1088/1742-6596/712/1/012004	journal	May 2016
Machine learning approaches for ELNES/XANES Mizoguchi, Teruyasu; Kiyohara, Shin Microscopy, Vol. 69, Issue 2 https://doi.org/10.1093/jmicro/dfz109	journal	January 2020
Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure Ankudinov, A. L.; Ravel, B.; Rehr, J. J. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/PhysRevB.58.7565	journal	September 1998
X-ray absorption near-edge structure calculations beyond the muffin-tin approximation Joly, Y. Physical Review B, Vol. 63, Issue 12 https://doi.org/10.1103/PhysRevB.63.125120	journal	March 2001
First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: From α -quartz to high- T c compounds Gougoussis, Christos; Calandra, Matteo; Seitsonen, Ari P. Physical Review B, Vol. 80, Issue 7 https://doi.org/10.1103/PhysRevB.80.075102	journal	August 2009
Projector augmented wave calculation of x-ray absorption spectra at the L 2 , 3 edges Bunău, Oana; Calandra, Matteo Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205105	journal	May 2013
Calculating X-ray absorption near-edge structure at very low energy Joly, Yves Journal of Synchrotron Radiation, Vol. 10, Issue 1 https://doi.org/10.1107/S0909049502017211	journal	December 2002
Fundamental Electrochemical Insights of Vertically Aligned Carbon Nanofiber Architecture as a Catalyst Support for ORR Elangovan, Ayyappan; Xu, Jiayi; Brown, Emery Journal of The Electrochemical Society, Vol. 167, Issue 6 https://doi.org/10.1149/1945-7111/ab86c1	journal	January 2020
Platinum Deposited Nitrogen-Doped Vertically Aligned Carbon Nanofibers as Methanol Tolerant Catalyst for Oxygen Reduction Reaction with Improved Durability Elangovan, Ayyappan; Xu, Jiayi; Sekar, Archana Applied Nano, Vol. 2, Issue 4 https://doi.org/10.3390/applnano2040022	journal	October 2021
The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds Steinberg, Simon; Dronskowski, Richard Crystals, Vol. 8, Issue 5 https://doi.org/10.3390/cryst8050225	journal	May 2018
DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction Liu, Ji; Fan, Xiaofeng; Sun, Chang Materials, Vol. 11, Issue 1 https://doi.org/10.3390/ma11010033	journal	December 2017

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