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Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation
Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China.
Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China.
Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China;Henan Normal Univ, Natl Demonstrat Ctr Expt Phys Educ, Xinxiang 453007, Henan, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0003-2352-0458
2019 (English)In: ADVANCED THEORY AND SIMULATIONS, ISSN 2513-0390, Vol. 2, no 8, article id 1900006Article in journal (Refereed) Published
Abstract [en]

On the basis of first-principles calculations, Fe, Co, Ni, Cu, Zn, Ru, Rh, Ag, Ir, Pt, and Au decorated Mo2CO2-delta monolayers are investigated as potential single-atom catalyst (SAC) candidates for low-temperature CO oxidation reaction. From a first screening based on intuitive criteria concerning metal sintering, CO poisoning, and O-2 adsorption strength, the Zn/Mo2CO2-delta system is selected for further scrutiny by means of reactivity calculations for different CO concentrations. A lower barrier is found for Eley-Rideal reaction mechanism than for the Langmuir-Hinshelwood mechanism. The low Eley-Rideal barrier (0.15 eV) is attributed to the fact that the Zn atom weakens the O-O bond considerably and the electrophilic attack of CO weakens it further. The main conclusion is that this system is a promising low-temperature SAC candidate with a lower energy barrier for CO oxidation than noble metal and other 2D SAC systems investigated.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2019. Vol. 2, no 8, article id 1900006
Keywords [en]
density functional theory, low-temperature CO oxidation, Mo2CO2, MXene, screening, single-atom catalysts
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-393342DOI: 10.1002/adts.201900006ISI: 000478744400001OAI: oai:DiVA.org:uu-393342DiVA, id: diva2:1355240
Funder
Swedish Research CouncilAvailable from: 2019-09-27 Created: 2019-09-27 Last updated: 2019-09-27Bibliographically approved

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Hermansson, Kersti

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