A metal-supported single-atom catalytic site enables carbon dioxide hydrogenation

Hung, Sung-Fu; Xu, Aoni; Wang, Xue; Li, Fengwang; Hsu, Shao-Hui; Li, Yuhang; Wicks, Joshua; Cervantes, Eduardo González; Rasouli, Armin Sedighian; Li, Yuguang C.; Luo, Mingchuan; Nam, Dae-Hyun; Wang, Ning; Peng, Tao; Yan, Yu; Lee, Geonhui; Sargent, Edward H.

doi:10.1038/s41467-022-28456-9

Title: A metal-supported single-atom catalytic site enables carbon dioxide hydrogenation

Journal Article · 10 February 2022 · Nature Communications

DOI: https://doi.org/10.1038/s41467-022-28456-9 · OSTI ID:1854200

^[1]; Xu, Aoni ^[2];

^[2];

^[2]; Hsu, Shao-Hui ^[3];

^[2];

^[2]; Cervantes, Eduardo González ^[2]; Rasouli, Armin Sedighian ^[2]; Li, Yuguang C. ^[2];

^[2]; Nam, Dae-Hyun ^[2]; Wang, Ning ^[2];

^[2]; Yan, Yu ^[2];

^[2];

^[2]

Univ. of Toronto, ON (Canada); National Yang Ming Chiao Tung Univ., Hsinchu (Taiwan)
Univ. of Toronto, ON (Canada)
Taiwan Semiconductor Research Inst., Hsinchu (Taiwan)

Nitrogen-doped graphene-supported single atoms convert CO₂ to CO, but fail to provide further hydrogenation to methane – a finding attributable to the weak adsorption of CO intermediates. To regulate the adsorption energy, here we investigate the metal-supported single atoms to enable CO₂ hydrogenation. We find a copper-supported iron-single-atom catalyst producing a high-rate methane. Density functional theory calculations and in-situ Raman spectroscopy show that the iron atoms attract surrounding intermediates and carry out hydrogenation to generate methane. The catalyst is realized by assembling iron phthalocyanine on the copper surface, followed by in-situ formation of single iron atoms during electrocatalysis, identified using operando X-ray absorption spectroscopy. The copper-supported iron-single-atom catalyst exhibits a CO₂-to-methane Faradaic efficiency of 64% and a partial current density of 128 mA cm^–2, while the nitrogen-doped graphene-supported one produces only CO. The activity is 32 times higher than a pristine copper under the same conditions of electrolyte and bias.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

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

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1854200

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 13; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Properties of the Free-Standing Two-Dimensional Copper Monolayer Yang, Li-Ming; Frauenheim, Thomas; Ganz, Eric Journal of Nanomaterials, Vol. 2016 https://doi.org/10.1155/2016/8429510	journal	January 2016
Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory Schmidt, Falko; Landmann, Marc; Rauls, Eva Advances in Materials Science and Engineering, Vol. 2017 https://doi.org/10.1155/2017/3981317	journal	January 2017
Properties of Hydrogenated Nanoporous SiC: An Ab Initio Study Tuttle, Blair R.; Held, Nathan J.; Lam, Lai Hin Journal of Nanomaterials, Vol. 2017 https://doi.org/10.1155/2017/4705734	journal	January 2017
Tunable SnO₂ Nanoribbon by Electric Fields and Hydrogen Passivation Chen, Xin-Lian; Huang, Bao-Jun; Zhang, Chang-Wen Journal of Nanomaterials, Vol. 2017 https://doi.org/10.1155/2017/4815251	journal	January 2017
Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces Cheng, Lihong; Xu, Tianliang; Li, Wenkui Journal of Chemistry, Vol. 2017 https://doi.org/10.1155/2017/6215315	journal	January 2017
Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study Wang, Wenyi; Li, Chuan; Cao, Jianzhu Science and Technology of Nuclear Installations, Vol. 2017 https://doi.org/10.1155/2017/8296387	journal	January 2017
Hybrid Perovskite, CH₃NH₃PbI₃, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites Sánchez-Coronilla, Antonio; Navas, Javier; Gallardo, Juan Jesús Journal of Nanomaterials, Vol. 2017 https://doi.org/10.1155/2017/9768918	journal	January 2017
Understanding the Pathway of Gas Hydrate Formation with Porous Materials for Enhanced Gas Separation Liu, Jia; Wei, Yajuan; Meng, Wei Research, Vol. 2019 https://doi.org/10.34133/2019/3206024	journal	January 2019
Highly Efficient and Stable Hydrogen Production in All pH Range by Two-Dimensional Structured Metal-Doped Tungsten Semicarbides Ang, Edison H.; Dinh, Khang N.; Sun, Xiaoli Research, Vol. 2019 https://doi.org/10.34133/2019/4029516	journal	January 2019
Favorable Lithium Nucleation on Lithiophilic Framework Porphyrin for Dendrite-Free Lithium Metal Anodes Li, Bo-Quan; Chen, Xiao-Ru; Chen, Xiang Research, Vol. 2019 https://doi.org/10.34133/2019/4608940	journal	January 2019
Synergistic O ^2- /Li ⁺ Dual Ion Transportation at Atomic Scale Meng, F. Q.; Zhang, Q. H.; Gao, A. Research, Vol. 2019 https://doi.org/10.34133/2019/9087386	journal	January 2019
Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding Dong, Sha; Sun, Xiaoli; Wang, Zhiguo Beilstein Journal of Nanotechnology, Vol. 10 https://doi.org/10.3762/bjnano.10.77	journal	January 2019
Electronic properties of several two dimensional halides from ab initio calculations Barhoumi, Mohamed; Abboud, Ali; Debbichi, Lamjed Beilstein Journal of Nanotechnology, Vol. 10 https://doi.org/10.3762/bjnano.10.82	journal	January 2019
Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study Tang, Hao; Tarrat, Nathalie; Langlais, Véronique Beilstein Journal of Nanotechnology, Vol. 8 https://doi.org/10.3762/bjnano.8.248	journal	November 2017
ZnSnS3 : Structure Prediction, Ferroelectricity, and Solar Cell Applications Jishi, Radi A.; Lucas, Marcus A. arXiv https://doi.org/10.48550/arxiv.1606.03409	preprint	January 2016

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