Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts

Zhao, Wanghui; Xu, Gaomou; He, Zhaochun; Cai, Cheng; Abild-Pedersen, Frank; Wang, Tao

doi:10.1021/jacs.3c02180

Title: Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts

Journal Article · Wed Apr 05 00:00:00 EDT 2023 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.3c02180· OSTI ID:1991101

Zhao, Wanghui ^[1]; Xu, Gaomou ^[1]; He, Zhaochun ^[2]; Cai, Cheng ^[1];

^[3];

^[1]

Westlake Univ., Hangzhou (China); Westlake Institute of Advanced Study, Hangzhou (China)
Westlake Univ., Hangzhou (China)
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

The catalytic carbon monoxide (CO) methanation is an ideal model reaction for the fundamental understanding of catalysis on the gas–solid interface and is crucial for various industrial processes. However, the harsh operating conditions make the reaction unsustainable, and the limitations set by the scaling relations between the dissociation energy barrier and dissociative binding energy of CO further increase the difficulty in designing high-performance methanation catalysts operating under milder conditions. In this work, we proposed a theoretical strategy to circumvent the limitations elegantly and achieve both facile CO dissociation and C/O hydrogenation on the catalyst containing a confined dual site. The DFT-based microkinetic modeling (MKM) reveals that the designed Co-Cr₂/G dual-site catalyst could provide 4–6 orders of magnitude higher turnover frequency for CH₄ production than the cobalt step sites. We believe that the proposed strategy in the current work will provide essential guidance for designing state-of-the-art methanation catalysts under mild conditions.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

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

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1991101

Journal Information:: Journal of the American Chemical Society, Vol. 145, Issue 15; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (51)

Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices McCrory, Charles C. L.; Jung, Suho; Ferrer, Ivonne M. Journal of the American Chemical Society, Vol. 137, Issue 13 https://doi.org/10.1021/ja510442p	journal	March 2015
Dinitrogen Coordination Chemistry: On the Biomimetic Borderlands MacKay, Bruce A.; Fryzuk, Michael D. Chemical Reviews, Vol. 104, Issue 2 https://doi.org/10.1021/cr020610c	journal	February 2004
In Situ FT-IR Spectroscopic Study of CO ₂ and CO Adsorption on Y ₂ O ₃ , ZrO ₂ , and Yttria-Stabilized ZrO ₂ Köck, Eva-Maria; Kogler, Michaela; Bielz, Thomas The Journal of Physical Chemistry C, Vol. 117, Issue 34 https://doi.org/10.1021/jp405625x	journal	August 2013
Sintering and coking resistant core–shell microporous silica–nickel nanoparticles for CO methanation: Towards advanced catalysts production Lucchini, Mattia A.; Testino, Andrea; Kambolis, Anastasios Applied Catalysis B: Environmental, Vol. 182 https://doi.org/10.1016/j.apcatb.2015.09.012	journal	March 2016
Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces Andersson, M. P.; Abild-Pedersen, F.; Remediakis, I. N. Journal of Catalysis, Vol. 255, Issue 1 https://doi.org/10.1016/j.jcat.2007.12.016	journal	April 2008
Solar-Driven Hydrogen Production: Recent Advances, Challenges, and Future Perspectives Song, Hui; Luo, Shunqin; Huang, Hengming ACS Energy Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acsenergylett.1c02591	journal	February 2022
Recent trend in thermal catalytic low temperature CO2 methanation: A critical review Lee, Woo Jin; Li, Chaoen; Prajitno, Hermawan Catalysis Today https://doi.org/10.1016/j.cattod.2020.02.017	journal	February 2020
Unravelling structure sensitivity in CO2 hydrogenation over nickel Vogt, Charlotte; Groeneveld, Esther; Kamsma, Gerda Nature Catalysis, Vol. 1, Issue 2 https://doi.org/10.1038/s41929-017-0016-y	journal	January 2018
A nickel nanocatalyst within a h-BN shell for enhanced hydrogen oxidation reactions Gao, Lijun; Wang, Ying; Li, Haobo Chemical Science, Vol. 8, Issue 8 https://doi.org/10.1039/C7SC01615H	journal	January 2017
Tuning Selectivity of CO ₂ Hydrogenation Reactions at the Metal/Oxide Interface Kattel, Shyam; Liu, Ping; Chen, Jingguang G. Journal of the American Chemical Society, Vol. 139, Issue 29 https://doi.org/10.1021/jacs.7b05362	journal	July 2017
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
The kinetics of methanation on nickel catalysts Ho, S. Journal of Catalysis, Vol. 64, Issue 2 https://doi.org/10.1016/0021-9517(80)90502-3	journal	August 1980
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals Wellendorff, Jess; Silbaugh, Trent L.; Garcia-Pintos, Delfina Surface Science, Vol. 640 https://doi.org/10.1016/j.susc.2015.03.023	journal	October 2015
On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces Lausche, Adam C.; Medford, Andrew J.; Khan, Tuhin Suvra Journal of Catalysis, Vol. 307 https://doi.org/10.1016/j.jcat.2013.08.002	journal	November 2013
Recycling Carbon Dioxide through Catalytic Hydrogenation: Recent Key Developments and Perspectives Ra, Eun Cheol; Kim, Kwang Young; Kim, Eun Hyup ACS Catalysis, Vol. 10, Issue 19 https://doi.org/10.1021/acscatal.0c02930	journal	August 2020
Current Developments in Catalytic Methanation of Carbon Dioxide—A Review Tan, Chung Hong; Nomanbhay, Saifuddin; Shamsuddin, Abd Halim Frontiers in Energy Research, Vol. 9 https://doi.org/10.3389/fenrg.2021.795423	journal	January 2022
CO removal via selective methanation over the catalysts Ni/ZrO2 prepared with reduction by the wet H2-rich gas Zhang, Lu; Xiao, Menglan; Gao, Zhiming International Journal of Hydrogen Energy, Vol. 43, Issue 33 https://doi.org/10.1016/j.ijhydene.2018.06.173	journal	August 2018
Nitrogen reduction by the Fe sites of synthetic [Mo3S4Fe] cubes Ohki, Yasuhiro; Munakata, Kenichiro; Matsuoka, Yuto Nature, Vol. 607, Issue 7917 https://doi.org/10.1038/s41586-022-04848-1	journal	July 2022
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
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
Recycling of CO ₂ : Probing the Chemical State of the Ni(111) Surface during the Methanation Reaction with Ambient-Pressure X-Ray Photoelectron Spectroscopy Heine, Christian; Lechner, Barbara A. J.; Bluhm, Hendrik Journal of the American Chemical Society, Vol. 138, Issue 40 https://doi.org/10.1021/jacs.6b06939	journal	September 2016
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
An object-oriented scripting interface to a legacy electronic structure code Bahn, S. R.; Jacobsen, K. W. Computing in Science & Engineering, Vol. 4, Issue 3 https://doi.org/10.1109/5992.998641	journal	January 2002
Efficiency and selectivity of CO2 reduction to CO on gold gas diffusion electrodes in acidic media Monteiro, Mariana C. O.; Philips, Matthew F.; Schouten, Klaas Jan P. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-24936-6	journal	August 2021
Selective light absorber-assisted single nickel atom catalysts for ambient sunlight-driven CO2 methanation Li, Yaguang; Hao, Jianchao; Song, Hui Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10304-y	journal	May 2019
Dinitrogen binding and activation at a molybdenum–iron–sulfur cluster McSkimming, Alex; Suess, Daniel L. M. Nature Chemistry, Vol. 13, Issue 7 https://doi.org/10.1038/s41557-021-00701-6	journal	May 2021
Raising the CO _x Methanation Activity of a Ru/γ‐Al ₂ O ₃ Catalyst by Activated Modification of Metal–Support Interactions Chen, Shilong; Abdel‐Mageed, Ali M.; Dyballa, Michael Angewandte Chemie International Edition, Vol. 59, Issue 50 https://doi.org/10.1002/anie.202007228	journal	October 2020
Balancing free and confined metallic Ni for an active and stable catalyst—A case study of CO methanation over Ni/Ni–Al2O3 Xiao, Yong-Shan; Song, Yong-Hong; Liu, Chang Journal of Energy Chemistry, Vol. 50 https://doi.org/10.1016/j.jechem.2020.02.053	journal	November 2020
Mechanical Stress Combined with Alloying May Allow Continuous Control Over Reactivity: Strain Effects on CO Dissociation and Subsequent Methanation Catalysis over Ni(211), Ni ₃ Fe(211), and NiFe(112) Francis, Michael F.; Curtin, William A. The Journal of Physical Chemistry C, Vol. 121, Issue 11 https://doi.org/10.1021/acs.jpcc.6b12329	journal	March 2017
Catalytic Methanation Mills, G. Alex; Steffgen, Fred W. Catalysis Reviews, Vol. 8, Issue 1 https://doi.org/10.1080/01614947408071860	journal	January 1974
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Toward Sabatier Optimal for Ammonia Synthesis with Paramagnetic Phase of Ferromagnetic Transition Metal Catalysts Xu, Gaomou; Cai, Cheng; Wang, Tao Journal of the American Chemical Society, Vol. 144, Issue 50 https://doi.org/10.1021/jacs.2c10603	journal	December 2022
Structure sensitivity of CO methanation on Co (0001), and surfaces: Density functional theory calculations Liu, Jin-Xun; Su, Hai-Yan; Li, Wei-Xue Catalysis Today, Vol. 215 https://doi.org/10.1016/j.cattod.2013.04.024	journal	October 2013
Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts Deimel, Martin; Reuter, Karsten; Andersen, Mie ACS Catalysis, Vol. 10, Issue 22 https://doi.org/10.1021/acscatal.0c04045	journal	November 2020
Unified mechanistic understanding of CO2 reduction to CO on transition metal and single atom catalysts Vijay, Sudarshan; Ju, Wen; Brückner, Sven Nature Catalysis, Vol. 4, Issue 12 https://doi.org/10.1038/s41929-021-00705-y	journal	November 2021
Promoting CO2 methanation via ligand-stabilized metal oxide clusters as hydrogen-donating motifs Li, Yuhang; Xu, Aoni; Lum, Yanwei Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-20004-7	journal	December 2020
Reversing sintering effect of Ni particles on γ-Mo2N via strong metal support interaction Lin, Lili; Liu, Jinjia; Liu, Xi Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-27116-8	journal	November 2021
A Core/Shell Catalyst Produces a Spatially Confined Effect and Shape Selectivity in a Consecutive Reaction Bao, Jun; He, Jingjiang; Zhang, Yi Angewandte Chemie International Edition, Vol. 47, Issue 2 https://doi.org/10.1002/anie.200703335	journal	January 2008
Enhancing catalytic activity and stability for CO ₂ methanation on Ni@MOF-5 via control of active species dispersion Zhen, Wenlong; Li, Bo; Lu, Gongxuan Chemical Communications, Vol. 51, Issue 9 https://doi.org/10.1039/C4CC08733J	journal	January 2015
Techno-economic assessment of low-temperature carbon dioxide electrolysis Shin, Haeun; Hansen, Kentaro U.; Jiao, Feng Nature Sustainability https://doi.org/10.1038/s41893-021-00739-x	journal	July 2021
Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site Wang, Tao; Abild-Pedersen, Frank Proceedings of the National Academy of Sciences, Vol. 118, Issue 30 https://doi.org/10.1073/pnas.2106527118	journal	July 2021
Splitting Dioxygen over Distant Binuclear Fe Sites in Zeolites. Effect of the Local Arrangement and Framework Topology Tabor, Edyta; Lemishka, Mariia; Olszowka, Joanna E. ACS Catalysis, Vol. 11, Issue 4 https://doi.org/10.1021/acscatal.0c04459	journal	February 2021
The application of the van 't Hoff-le Chatelier-Braun principle to chemical equilibria Posthumus, K. Recueil des Travaux Chimiques des Pays-Bas, Vol. 52, Issue 1 https://doi.org/10.1002/recl.19330520105	journal	January 1933
The catalytic synthesis of hydrocarbons from H2/CO mixtures over the group VIII metals I. The specific activities and product distributions of supported metals Vannice, M. Journal of Catalysis, Vol. 37, Issue 3 https://doi.org/10.1016/0021-9517(75)90181-5	journal	June 1975
Bimetallic Ni-Co nanoparticles on SiO2 as robust catalyst for CO methanation: Effect of homogeneity of Ni-Co alloy Zhao, Binran; Liu, Peng; Li, Sha Applied Catalysis B: Environmental, Vol. 278 https://doi.org/10.1016/j.apcatb.2020.119307	journal	December 2020
Graphene cover-promoted metal-catalyzed reactions Yao, Yunxi; Fu, Qiang; Zhang, Y. Y. Proceedings of the National Academy of Sciences, Vol. 111, Issue 48 https://doi.org/10.1073/pnas.1416368111	journal	November 2014
Nanoparticle Growth in Supported Nickel Catalysts during Methanation Reaction-Larger is Better Munnik, Peter; Velthoen, Marjolein E. Z.; de Jongh, Petra E. Angewandte Chemie International Edition, Vol. 53, Issue 36 https://doi.org/10.1002/anie.201404103	journal	July 2014
Enhanced Nickel-Catalyzed Methanation Confined under Hexagonal Boron Nitride Shells Gao, Lijun; Fu, Qiang; Wei, Mingming ACS Catalysis, Vol. 6, Issue 10 https://doi.org/10.1021/acscatal.6b02188	journal	September 2016
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts Andersson, M.; Bligaard, T.; Kustov, A. Journal of Catalysis, Vol. 239, Issue 2 https://doi.org/10.1016/j.jcat.2006.02.016	journal	April 2006
Comparative studies about CO methanation over Ni(211) and Zr-modified Ni(211) surfaces: Qualitative insight into the effect of surface structure and composition Zhi, Cuimei; Zhang, Riguang; Wang, Baojun Molecular Catalysis, Vol. 438 https://doi.org/10.1016/j.mcat.2017.05.012	journal	September 2017
Review on methanation – From fundamentals to current projects Rönsch, Stefan; Schneider, Jens; Matthischke, Steffi Fuel, Vol. 166 https://doi.org/10.1016/j.fuel.2015.10.111	journal	February 2016

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Title: Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts

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