Theoretical assessments of CO2 activation and hydrogenation pathways on transition-metal surfaces

Nolen, Michelle A.; Tacey, Sean A.; Kwon, Stephanie; Farberow, Carrie A.

doi:10.1016/j.apsusc.2023.157873

Theoretical assessments of CO₂ activation and hydrogenation pathways on transition-metal surfaces

Journal Article · Wed Jun 28 00:00:00 EDT 2023 · Applied Surface Science

DOI:https://doi.org/10.1016/j.apsusc.2023.157873· OSTI ID:1991203

^[1]; ^[2]; Kwon, Stephanie ^[3]; ^[2]

National Renewable Energy Laboratory (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)

Carbon dioxide (CO₂) hydrogenation on transition-metal active sites offers a promising carbon utilization route toward mitigating greenhouse gas emissions. C₁ products are often formed in parallel during CO₂ hydrogenation, prompting investigations into the intrinsic properties of transition metals that drive activity and product selectivity. Here, in this work, close-packed surfaces of a selection of transition-metal catalysts (Ni, Co, Rh, Ru, Pd, and Pt) were studied with density functional theory (DFT) calculations to understand their fundamental reactivities for CO₂ transformation reactions. Results indicate that CO₂ conversion proceeds through CO* formation and hydrogenation to form C₁ products (* denotes an adsorbed species). Ni, Co, Rh, and Ru favor CO/CH₄ formation, while Pd and Pt favor CO/CH₃OH formation. The ability of a metal to dissociate C-O bonds drives selectivity between CH₄ and CH₃OH, while competition between CO* desorption and surface hydrogenation describes CO selectivities. The C-O bond dissociation steps often impose the highest barrier along CH₄ formation reaction profiles, suggesting their kinetic relevance for CH₄ formation rates. The provided DFT-derived data sets detail a comprehensive reaction network of elementary steps relevant to C₁ chemistries, ultimately offering a benchmark for insights into design strategies for materials that exploit transition-metal active sites in carbon capture or utilization processes.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO); National Science Foundation (NSF)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1991203

Report Number(s):: NREL/JA-5100-86694; MainId:87468; UUID:189b57ef-8c82-4b59-9838-890576260c4f; MainAdminID:69892

Journal Information:: Applied Surface Science, Journal Name: Applied Surface Science Vol. 637; ISSN 0169-4332

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CO2 hydrogenation
density functional theory
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Theoretical assessments of CO2 activation and hydrogenation pathways on transition-metal surfaces

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Theoretical assessments of CO₂ activation and hydrogenation pathways on transition-metal surfaces