Speciation of Nanocatalysts Using X-ray Absorption Spectroscopy Assisted by Machine Learning

Routh, Prahlad K.; Marcella, Nicholas; Frenkel, Anatoly I.

doi:10.1021/acs.jpcc.3c00571

Title: Speciation of Nanocatalysts Using X-ray Absorption Spectroscopy Assisted by Machine Learning

Journal Article · 19 March 2023 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.3c00571 · OSTI ID:1969909

^[1]; Marcella, Nicholas ^[2];

^[3]

Stony Brook University, NY (United States)
University of Illinois at Urbana-Champaign, IL (United States)
Stony Brook University, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Structure and morphology of supported nanoparticle catalysts play important roles in many industrial reactions. Recent progress has identified key aspects of structure-activity relationships at nanoscale and novel methods to study the local environment of the active sites. X-ray absorption fine structure (XAFS) spectroscopy, despite being a leading technique for this purpose, is hampered significantly by its ensemble-averaging nature which often leads to a bias towards a single "representative" structure. Learning heterogeneous distributions of nanostructures at the inter- and intra-particle level from the average XAFS spectrum is a formidable challenge that can be overcome in some cases, described in this Perspective. Here we also discuss emerging machine learning techniques for extracting the information about heterogeneity of metal species from XAFS data.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704; SC0022199

OSTI ID:: 1969909

Report Number(s):: BNL-224239-2023-JAAM

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 12 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (100)

Latent Representation Learning for Structural Characterization of Catalysts Routh, Prahlad K.; Liu, Yang; Marcella, Nicholas The Journal of Physical Chemistry Letters, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jpclett.0c03792	journal	February 2021
Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions Rana, Rachita; Vila, Fernando D.; Kulkarni, Ambarish R. ACS Catalysis, Vol. 12, Issue 22 https://doi.org/10.1021/acscatal.2c03863	journal	October 2022
NiAu single atom alloys for the selective oxidation of methacrolein with methanol to methyl methacrylate Trimpalis, Antonios; Giannakakis, Georgios; Cao, Sufeng Catalysis Today https://doi.org/10.1016/j.cattod.2019.04.021	journal	April 2019
Single-atom cobalt array bound to distorted 1T MoS2 with ensemble effect for hydrogen evolution catalysis Qi, Kun; Cui, Xiaoqiang; Gu, Lin Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12997-7	journal	November 2019
Operando Effects on the Structure and Dynamics of Pt _n Sn _m /γ-Al ₂ O ₃ from Ab Initio Molecular Dynamics and X-ray Absorption Spectra Vila, Fernando D.; Rehr, John J.; Kelly, Shelly D. The Journal of Physical Chemistry C, Vol. 117, Issue 24 https://doi.org/10.1021/jp403931z	journal	June 2013
Silver clusters shape determination from in-situ XANES data Timoshenko, Janis; Roese, Stefanie; Hövel, Heinz Radiation Physics and Chemistry https://doi.org/10.1016/j.radphyschem.2018.11.003	journal	November 2018
Aliovalent Doping of CeO₂ Improves the Stability of Atomically Dispersed Pt Wang, Haodong; Kottwitz, Matthew; Rui, Ning ACS Applied Materials & Interfaces, Vol. 13, Issue 44 https://doi.org/10.1021/acsami.1c18330	journal	October 2021
A Comparison of Atomistic and Continuum Approaches to the Study of Bonding Dynamics in Electrocatalysis: Microcantilever Stress and in Situ EXAFS Observations of Platinum Bond Expansion Due to Oxygen Adsorption during the Oxygen Reduction Reaction Erickson, Evan M.; Oruc, Muhammed E.; Wetzel, David J. Analytical Chemistry, Vol. 86, Issue 16 https://doi.org/10.1021/ac5019149	journal	August 2014
Operando Characterization of Catalysts through use of a Portable Microreactor Zhao, Shen; Li, Yuanyuan; Stavitski, Eli ChemCatChem, Vol. 7, Issue 22 https://doi.org/10.1002/cctc.201500688	journal	October 2015
Mechanism of Methanol Decomposition over Single-Site Pt ₁ /CeO ₂ Catalyst: A DRIFTS Study Qi, Zhiyuan; Chen, Luning; Zhang, Shuchen Journal of the American Chemical Society, Vol. 143, Issue 1 https://doi.org/10.1021/jacs.0c10728	journal	December 2020
“Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors Timoshenko, Janis; Frenkel, Anatoly I. ACS Catalysis, Vol. 9, Issue 11 https://doi.org/10.1021/acscatal.9b03599	journal	September 2019
Probing Active Sites in Cu _x Pd _y Cluster Catalysts by Machine-Learning-Assisted X-ray Absorption Spectroscopy Liu, Yang; Halder, Avik; Seifert, Soenke ACS Applied Materials & Interfaces, Vol. 13, Issue 45 https://doi.org/10.1021/acsami.1c06714	journal	July 2021
NiCu single atom alloys catalyze the C H bond activation in the selective non- oxidative ethanol dehydrogenation reaction Shan, Junjun; Liu, Jilei; Li, Mengwei Applied Catalysis B: Environmental, Vol. 226 https://doi.org/10.1016/j.apcatb.2017.12.059	journal	June 2018
Achieving an exceptionally high loading of isolated cobalt single atoms on a porous carbon matrix for efficient visible-light-driven photocatalytic hydrogen production Shi, Rui; Tian, Chengcheng; Zhu, Xiang Chemical Science, Vol. 10, Issue 9 https://doi.org/10.1039/C8SC05540H	journal	January 2019
Tailoring the Local Environment of Platinum in Single‐Atom Pt ₁ /CeO ₂ Catalysts for Robust Low‐Temperature CO Oxidation Jiang, Dong; Yao, Yonggang; Li, Tangyuan Angewandte Chemie International Edition, Vol. 60, Issue 50 https://doi.org/10.1002/anie.202108585	journal	September 2021
PdCu Single Atom Alloys for the Selective Oxidation of Methanol to Methyl Formate at Low Temperatures Shan, Junjun; Giannakakis, Georgios; Liu, Jilei Topics in Catalysis, Vol. 63, Issue 7-8 https://doi.org/10.1007/s11244-020-01288-x	journal	June 2020
Single Atom Catalysts: A Review of Characterization Methods Kottwitz, Matthew; Li, Yuanyuan; Wang, Haodong Chemistry–Methods, Vol. 1, Issue 6 https://doi.org/10.1002/cmtd.202100020	journal	June 2021
A Holistic Approach for Elucidating Local Structure, Dynamics, and Speciation in Molten Salts with High Structural Disorder Roy, Santanu; Liu, Yang; Topsakal, Mehmet Journal of the American Chemical Society, Vol. 143, Issue 37 https://doi.org/10.1021/jacs.1c06742	journal	September 2021
For self-supervised learning, Rationality implies generalization, provably Bansal, Yamini; Kaplun, Gal; Barak, Boaz arXiv https://doi.org/10.48550/arXiv.2010.08508	preprint	January 2020
Influence of Adsorbates on the Electronic Structure, Bond Strain, and Thermal Properties of an Alumina-Supported Pt Catalyst Small, Matthew W.; Sanchez, Sergio I.; Marinkovic, Nebojsa S. ACS Nano, Vol. 6, Issue 6 https://doi.org/10.1021/nn3015322	journal	May 2012
Automating crystal-structure phase mapping by combining deep learning with constraint reasoning Chen, Di; Bai, Yiwei; Ament, Sebastian Nature Machine Intelligence, Vol. 3, Issue 9 https://doi.org/10.1038/s42256-021-00384-1	journal	September 2021
Computational chromatography: A machine learning strategy for demixing individual chemical components in complex mixtures Bajomo, Mary M.; Ju, Yilong; Zhou, Jingyi Proceedings of the National Academy of Sciences, Vol. 119, Issue 52 https://doi.org/10.1073/pnas.2211406119	journal	December 2022
Stroboscopic operando spectroscopy of the dynamics in heterogeneous catalysis by event-averaging Knudsen, Jan; Gallo, Tamires; Boix, Virgínia Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26372-y	journal	October 2021
High-entropy nanoparticles: Synthesis-structure-property relationships and data-driven discovery Yao, Yonggang; Dong, Qi; Brozena, Alexandra Science, Vol. 376, Issue 6589 https://doi.org/10.1126/science.abn3103	journal	April 2022
Speciation of Ruthenium as a Reduction Promoter of Silica-Supported Co Catalysts: A Time-Resolved in Situ XAS Investigation Hong, Jingping; Marceau, Eric; Khodakov, Andrei Y. ACS Catalysis, Vol. 5, Issue 2 https://doi.org/10.1021/cs501799p	journal	January 2015
Applications of extended X-ray absorption fine-structure spectroscopy to studies of bimetallic nanoparticle catalysts Frenkel, Anatoly I. Chemical Society Reviews, Vol. 41, Issue 24 https://doi.org/10.1039/c2cs35174a	journal	January 2012
The Cu-CHA deNO _x Catalyst in Action: Temperature-Dependent NH ₃ -Assisted Selective Catalytic Reduction Monitored by Operando XAS and XES Lomachenko, Kirill A.; Borfecchia, Elisa; Negri, Chiara Journal of the American Chemical Society, Vol. 138, Issue 37 https://doi.org/10.1021/jacs.6b06809	journal	September 2016
Decoding reactive structures in dilute alloy catalysts Marcella, Nicholas; Lim, Jin Soo; Płonka, Anna M. Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-28366-w	journal	February 2022
Catalysis on singly dispersed bimetallic sites Zhang, Shiran; Nguyen, Luan; Liang, Jin-Xia Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8938	journal	August 2015
Single-Atom Alloys as a Reductionist Approach to the Rational Design of Heterogeneous Catalysts Giannakakis, Georgios; Flytzani-Stephanopoulos, Maria; Sykes, E. Charles H. Accounts of Chemical Research, Vol. 52, Issue 1 https://doi.org/10.1021/acs.accounts.8b00490	journal	December 2018
When not to use machine learning: A perspective on potential and limitations Carbone, Matthew R. MRS Bulletin, Vol. 47, Issue 9 https://doi.org/10.1557/s43577-022-00417-z	journal	September 2022
Catalysis and In Situ Studies of Rh ₁ /Co ₃ O ₄ Nanorods in Reduction of NO with H ₂ Wang, Lei; Zhang, Shiran; Zhu, Yuan ACS Catalysis, Vol. 3, Issue 5 https://doi.org/10.1021/cs300816u	journal	April 2013
NiAu Single Atom Alloys for the Non-oxidative Dehydrogenation of Ethanol to Acetaldehyde and Hydrogen Giannakakis, Georgios; Trimpalis, Antonios; Shan, Junjun Topics in Catalysis, Vol. 61, Issue 5-6 https://doi.org/10.1007/s11244-017-0883-0	journal	March 2018
Applications of Modulation Excitation Spectroscopy in Heterogeneous Catalysis Müller, Philipp; Hermans, Ive Industrial & Engineering Chemistry Research, Vol. 56, Issue 5 https://doi.org/10.1021/acs.iecr.6b04855	journal	January 2017
Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools de Jonge, Niek F.; Mildau, Kevin; Meijer, David Metabolomics, Vol. 18, Issue 12 https://doi.org/10.1007/s11306-022-01963-y	journal	December 2022
In situ coarsening study of inverse micelle-prepared Pt nanoparticles supported on γ-Al2O3: pretreatment and environmental effects Matos, J.; Ono, L. K.; Behafarid, F. Physical Chemistry Chemical Physics, Vol. 14, Issue 32 https://doi.org/10.1039/c2cp41339f	journal	January 2012
Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles Timoshenko, Janis; Lu, Deyu; Lin, Yuewei The Journal of Physical Chemistry Letters, Vol. 8, Issue 20 https://doi.org/10.1021/acs.jpclett.7b02364	journal	October 2017
Probing Atomic Distributions in Mono- and Bimetallic Nanoparticles by Supervised Machine Learning Timoshenko, Janis; Wrasman, Cody J.; Luneau, Mathilde Nano Letters, Vol. 19, Issue 1 https://doi.org/10.1021/acs.nanolett.8b04461	journal	December 2018
Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation Wang, Yunzhu; Lee, Seungyeon; Zhou, Jiahua Catalysis Science & Technology, Vol. 12, Issue 9 https://doi.org/10.1039/D2CY00193D	journal	January 2022
Nitrogen-Coordinated Single Cobalt Atom Catalysts for Oxygen Reduction in Proton Exchange Membrane Fuel Cells Wang, Xiao Xia; Cullen, David A.; Pan, Yung-Tin Advanced Materials, Vol. 30, Issue 11 https://doi.org/10.1002/adma.201706758	journal	January 2018
Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory Trindell, Jamie A.; Duan, Zhiyao; Henkelman, Graeme Chemical Reviews, Vol. 120, Issue 2 https://doi.org/10.1021/acs.chemrev.9b00246	journal	October 2019
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
Modeling the Structure and Composition of Nanoparticles by Extended X-Ray Absorption Fine-Structure Spectroscopy Frenkel, Anatoly I.; Yevick, Aaron; Cooper, Chana Annual Review of Analytical Chemistry, Vol. 4, Issue 1 https://doi.org/10.1146/annurev-anchem-061010-113906	journal	July 2011
Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis Jašík, Juraj; Fortunelli, Alessandro; Vajda, Štefan Physical Chemistry Chemical Physics, Vol. 24, Issue 20 https://doi.org/10.1039/D1CP05677H	journal	January 2022
Survey of State-of-the-Art Mixed Data Clustering Algorithms Ahmad, Amir; Khan, Shehroz S. IEEE Access, Vol. 7 https://doi.org/10.1109/ACCESS.2019.2903568	journal	January 2019
Selective CO ₂ Reduction Catalyzed by Single Cobalt Sites on Carbon Nitride under Visible-Light Irradiation Huang, Peipei; Huang, Jiahao; Pantovich, Sebastian A. Journal of the American Chemical Society, Vol. 140, Issue 47 https://doi.org/10.1021/jacs.8b10380	journal	October 2018
Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al ₂ O ₃ Ha, Mai-Anh; Baxter, Eric T.; Cass, Ashley C. Journal of the American Chemical Society, Vol. 139, Issue 33 https://doi.org/10.1021/jacs.7b05894	journal	August 2017
The Emergence of Nonbulk Properties in Supported Metal Clusters: Negative Thermal Expansion and Atomic Disorder in Pt Nanoclusters Supported on γ-Al ₂ O ₃ Sanchez, Sergio I.; Menard, Laurent D.; Bram, Ariella Journal of the American Chemical Society, Vol. 131, Issue 20 https://doi.org/10.1021/ja809182v	journal	May 2009
When and how convolutional neural networks generalize to out-of-distribution category–viewpoint combinations Madan, Spandan; Henry, Timothy; Dozier, Jamell Nature Machine Intelligence, Vol. 4, Issue 2 https://doi.org/10.1038/s42256-021-00437-5	journal	February 2022
Revealing the Structure of Single Cobalt Sites in Carbon Nitride for Photocatalytic CO₂ Reduction Huang, Peipei; Huang, Jiahao; Li, Junying The Journal of Physical Chemistry C, Vol. 126, Issue 20 https://doi.org/10.1021/acs.jpcc.2c01216	journal	May 2022
Informed Chemical Classification of Organophosphorus Compounds via Unsupervised Machine Learning of X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy Tetef, Samantha; Kashyap, Vikram; Holden, William M. The Journal of Physical Chemistry A, Vol. 126, Issue 29 https://doi.org/10.1021/acs.jpca.2c03635	journal	July 2022
Identification of the active complex for CO oxidation over single-atom Ir-on-MgAl2O4 catalysts Lu, Yubing; Wang, Jiamin; Yu, Liang Nature Catalysis, Vol. 2, Issue 2 https://doi.org/10.1038/s41929-018-0192-4	journal	December 2018
Cluster Assemblies Produced by Aggregation of Preformed Ag Clusters in Ionic Liquids Roese, Stefanie; Kononov, Alexander; Timoshenko, Janis Langmuir, Vol. 34, Issue 16 https://doi.org/10.1021/acs.langmuir.7b03984	journal	March 2018
Short range order in bimetallic nanoalloys: An extended X-ray absorption fine structure study Frenkel, Anatoly I.; Wang, Qi; Sanchez, Sergio I. The Journal of Chemical Physics, Vol. 138, Issue 6 https://doi.org/10.1063/1.4790509	journal	February 2013
Toward efficient single-atom catalysts for renewable fuels and chemicals production from biomass and CO2 Lu, Yubing; Zhang, Zihao; Wang, Huamin Applied Catalysis B: Environmental, Vol. 292 https://doi.org/10.1016/j.apcatb.2021.120162	journal	September 2021
Dynamical Change of Valence States and Structure in NiCu ₃ Nanoparticles during Redox Cycling Foucher, Alexandre C.; Marcella, Nicholas; Lee, Jennifer D. The Journal of Physical Chemistry C, Vol. 126, Issue 4 https://doi.org/10.1021/acs.jpcc.1c10824	journal	January 2022
An introduction to deep generative modeling Ruthotto, Lars; Haber, Eldad GAMM-Mitteilungen, Vol. 44, Issue 2 https://doi.org/10.1002/gamm.202100008	journal	May 2021
Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy Tetef, Samantha; Govind, Niranjan; Seidler, Gerald T. Physical Chemistry Chemical Physics, Vol. 23, Issue 41 https://doi.org/10.1039/D1CP02903G	journal	January 2021
A View from the Inside: Complexity in the Atomic Scale Ordering of Supported Metal Nanoparticles Frenkel, Anatoly I.; Hills, Charles W.; Nuzzo, Ralph G. The Journal of Physical Chemistry B, Vol. 105, Issue 51 https://doi.org/10.1021/jp012769j	journal	December 2001
A Single‐Atom Iridium Heterogeneous Catalyst in Oxygen Reduction Reaction Xiao, Meiling; Zhu, Jianbing; Li, Gaoran Angewandte Chemie International Edition, Vol. 58, Issue 28 https://doi.org/10.1002/anie.201905241	journal	July 2019
Dynamic structure of active sites in ceria-supported Pt catalysts for the water gas shift reaction Li, Yuanyuan; Kottwitz, Matthew; Vincent, Joshua L. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21132-4	journal	February 2021
Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy Timoshenko, Janis; Anspoks, Andris; Cintins, Arturs Physical Review Letters, Vol. 120, Issue 22 https://doi.org/10.1103/PhysRevLett.120.225502	journal	May 2018
Palladium–gold single atom alloy catalysts for liquid phase selective hydrogenation of 1-hexyne Liu, Jilei; Shan, Junjun; Lucci, Felicia R. Catalysis Science & Technology, Vol. 7, Issue 19 https://doi.org/10.1039/C7CY00794A	journal	January 2017
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
Preparation, Structure, and Surface Chemistry of Ni–Au Single Atom Alloys Wang, Zhi-Tao; Darby, Matthew T.; Therrien, Andrew J. The Journal of Physical Chemistry C, Vol. 120, Issue 25 https://doi.org/10.1021/acs.jpcc.6b03473	journal	June 2016
Dry Dehydrogenation of Ethanol on Pt–Cu Single Atom Alloys Wang, Zhi-Tao; Hoyt, Robert A.; El-Soda, Mostafa Topics in Catalysis, Vol. 61, Issue 5-6 https://doi.org/10.1007/s11244-017-0856-3	journal	October 2017
Designing clusters for heterogeneous catalysis Jimenez-Izal, Elisa; Gates, Bruce C.; Alexandrova, Anastassia N. Physics Today, Vol. 72, Issue 7 https://doi.org/10.1063/PT.3.4248	journal	July 2019
Activation of surface lattice oxygen in single-atom Pt/CeO ₂ for low-temperature CO oxidation Nie, Lei; Mei, Donghai; Xiong, Haifeng Science, Vol. 358, Issue 6369 https://doi.org/10.1126/science.aao2109	journal	December 2017
Tuning the Placement of Pt “Single Atoms” on a Mixed CeO₂–TiO₂ Support Wang, Haodong; Rui, Ning; Senanayake, Sanjaya D. The Journal of Physical Chemistry C, Vol. 126, Issue 38 https://doi.org/10.1021/acs.jpcc.2c05198	journal	September 2022
Critical review: Effects of complex interactions on structure and dynamics of supported metal catalysts Frenkel, Anatoly I.; Cason, Michael W.; Elsen, Annika Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 32, Issue 2 https://doi.org/10.1116/1.4820493	journal	March 2014
Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites Lee, Jennifer D.; Miller, Jeffrey B.; Shneidman, Anna V. Chemical Reviews, Vol. 122, Issue 9 https://doi.org/10.1021/acs.chemrev.1c00967	journal	March 2022
Solving the structure of “single-atom” catalysts using machine learning – assisted XANES analysis Xiang, Shuting; Huang, Peipei; Li, Junying Physical Chemistry Chemical Physics, Vol. 24, Issue 8 https://doi.org/10.1039/D1CP05513E	journal	January 2022
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
Structural and Valence State Modification of Cobalt in CoPt Nanocatalysts in Redox Conditions Foucher, Alexandre C.; Marcella, Nicholas; Lee, Jennifer D. ACS Nano, Vol. 15, Issue 12 https://doi.org/10.1021/acsnano.1c09450	journal	November 2021
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity Gong, Sheng; Xie, Tian; Shao-Horn, Yang arXiv https://doi.org/10.48550/arxiv.2208.05039	preprint	January 2022
Local Structure and Electronic State of Atomically Dispersed Pt Supported on Nanosized CeO ₂ Kottwitz, Matthew; Li, Yuanyuan; Palomino, Robert M. ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b02083	journal	August 2019
Multivariate curve resolution applied to second order data Tauler, Roma Chemometrics and Intelligent Laboratory Systems, Vol. 30, Issue 1 https://doi.org/10.1016/0169-7439(95)00047-X	journal	November 1995
Catalysis on Singly Dispersed Rh Atoms Anchored on an Inert Support Zhang, Shiran; Tang, Yan; Nguyen, Luan ACS Catalysis, Vol. 8, Issue 1 https://doi.org/10.1021/acscatal.7b01788	journal	December 2017
Noncrystalline-to-Crystalline Transformations in Pt Nanoparticles Li, Long; Wang, Lin-Lin; Johnson, Duane D. Journal of the American Chemical Society, Vol. 135, Issue 35 https://doi.org/10.1021/ja405497p	journal	August 2013
Crystal symmetry classification from powder X-ray diffraction patterns using a convolutional neural network Zaloga, Alexander N.; Stanovov, Vladimir V.; Bezrukova, Oksana E. Materials Today Communications, Vol. 25 https://doi.org/10.1016/j.mtcomm.2020.101662	journal	December 2020
Human- and machine-centred designs of molecules and materials for sustainability and decarbonization Peng, Jiayu; Schwalbe-Koda, Daniel; Akkiraju, Karthik Nature Reviews Materials, Vol. 7, Issue 12 https://doi.org/10.1038/s41578-022-00466-5	journal	August 2022
Time-resolved Studies for the Mechanism of Reduction of Copper Oxides with Carbon Monoxide: Complex Behavior of Lattice Oxygen and the Formation of Suboxides Wang, Xianqin; Hanson, Jonathan C.; Frenkel, Anatoly I. The Journal of Physical Chemistry B, Vol. 108, Issue 36 https://doi.org/10.1021/jp040366o	journal	September 2004
Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function Liu, Chia-Hao; Tao, Yunzhe; Hsu, Daniel Acta Crystallographica Section A Foundations and Advances, Vol. 75, Issue 4 https://doi.org/10.1107/S2053273319005606	journal	June 2019
Size and Shape Control of Metal Nanoparticles for Reaction Selectivity in Catalysis An, Kwangjin; Somorjai, Gabor A. ChemCatChem, Vol. 4, Issue 10 https://doi.org/10.1002/cctc.201200229	journal	August 2012
MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra Huber, Florian; van der Burg, Sven; van der Hooft, Justin J. J. Journal of Cheminformatics, Vol. 13, Issue 1 https://doi.org/10.1186/s13321-021-00558-4	journal	October 2021
Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy Marcella, Nicholas; Liu, Yang; Timoshenko, Janis Physical Chemistry Chemical Physics, Vol. 22, Issue 34 https://doi.org/10.1039/D0CP02098B	journal	January 2020
Unveiling local atomic bonding and packing of amorphous nanophases via independent component analysis facilitated pair distribution function Mu, Xiaoke; Chen, Leyi; Mikut, Ralf Acta Materialia, Vol. 212 https://doi.org/10.1016/j.actamat.2021.116932	journal	June 2021
Identifying Dynamic Structural Changes of Active Sites in Pt–Ni Bimetallic Catalysts Using Multimodal Approaches Liu, Deyu; Li, Yuanyuan; Kottwitz, Matthew ACS Catalysis, Vol. 8, Issue 5 https://doi.org/10.1021/acscatal.8b00706	journal	April 2018
A blind source separation technique using second-order statistics Belouchrani, A.; Abed-Meraim, K.; Cardoso, J. -F. IEEE Transactions on Signal Processing, Vol. 45, Issue 2 https://doi.org/10.1109/78.554307	journal	January 1997
Multivariate curve resolution: A review of advanced and tailored applications and challenges Ruckebusch, C.; Blanchet, L. Analytica Chimica Acta, Vol. 765 https://doi.org/10.1016/j.aca.2012.12.028	journal	February 2013
Effect of Carbon Doping on CO ₂ ‐Reduction Activity of Single Cobalt Sites in Graphitic Carbon Nitride Huang, Peipei; Huang, Jiahao; Li, Junying ChemNanoMat, Vol. 7, Issue 9 https://doi.org/10.1002/cnma.202100164	journal	June 2021
Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts Elsen, Annika; Jung, Ulrich; Vila, Fernando The Journal of Physical Chemistry C, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcc.5b08267	journal	November 2015
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
Designer Nanomaterials through Programmable Assembly Kahn, Jason S.; Gang, Oleg Angewandte Chemie International Edition https://doi.org/10.1002/anie.202105678	journal	September 2021
Reduction of Nitric Oxide with Hydrogen on Catalysts of Singly Dispersed Bimetallic Sites Pt ₁ Co _m and Pd ₁ Co _n Nguyen, Luan; Zhang, Shiran; Wang, Lei ACS Catalysis, Vol. 6, Issue 2 https://doi.org/10.1021/acscatal.5b00842	journal	January 2016
Subnanometer Substructures in Nanoassemblies Formed from Clusters under a Reactive Atmosphere Revealed Using Machine Learning Timoshenko, Janis; Halder, Avik; Yang, Bing The Journal of Physical Chemistry C, Vol. 122, Issue 37 https://doi.org/10.1021/acs.jpcc.8b07952	journal	August 2018
Ultrahigh Oxygen Evolution Reaction Activity Achieved Using Ir Single Atoms on Amorphous CoO _x Nanosheets Cai, Chao; Wang, Maoyu; Han, Shaobo ACS Catalysis, Vol. 11, Issue 1 https://doi.org/10.1021/acscatal.0c04656	journal	December 2020
Z-Contrast Enhancement in Au–Pt Nanocatalysts by Correlative X-ray Absorption Spectroscopy and Electron Microscopy: Implications for Composition Determination Liu, Yang; Xie, Maichong; Marcella, Nicholas ACS Applied Nano Materials, Vol. 5, Issue 7 https://doi.org/10.1021/acsanm.2c00393	journal	June 2022
Challenges and Opportunities for Applications of Advanced X-ray Spectroscopy in Catalysis Research Cutsail III, George E.; DeBeer, Serena ACS Catalysis https://doi.org/10.1021/acscatal.2c01016	journal	May 2022
Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations Vila, F.; Rehr, J. J.; Kas, J. Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.121404	journal	September 2008