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Nb(2)S(2)C Monolayers with Transition Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts for CO Oxidation
[Image: see text] Single atoms anchored on stable and robust two-dimensional (2D) materials are attractive catalysts for carbon monoxide (CO) oxidation. Here, 3d (Fe-Zn), 4d (Ru-Cd), and 5d (Os-Hg) transition metal-decorated Nb(2)S(2)C monolayers were systematically studied as potential single-atom...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10468833/ https://www.ncbi.nlm.nih.gov/pubmed/37663518 http://dx.doi.org/10.1021/acsomega.3c02984 |
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author | Li, Manman Li, Tianchun Jing, Yu |
author_facet | Li, Manman Li, Tianchun Jing, Yu |
author_sort | Li, Manman |
collection | PubMed |
description | [Image: see text] Single atoms anchored on stable and robust two-dimensional (2D) materials are attractive catalysts for carbon monoxide (CO) oxidation. Here, 3d (Fe-Zn), 4d (Ru-Cd), and 5d (Os-Hg) transition metal-decorated Nb(2)S(2)C monolayers were systematically studied as potential single-atom catalysts for low-temperature CO oxidation reactions by performing first-principles calculations. Sulfur vacancies are essential for stabilizing the transition metals anchored on the surface of defective Nb(2)S(2)C. After estimating the structure stability, the aggregation trend of the embedded metal atoms, and adsorption strength of reactants and products, Zn-decorated defective Nb(2)S(2)C is predicted to be a promising catalyst to facilitate CO oxidation through the Langmuir–Hinshelwood (LH) mechanism with an energy barrier of only 0.25 eV. Our investigation indicates that defective carbosulfides can be promising substrates to generate efficient and low-cost single-atom catalysts for low-temperature CO oxidation. |
format | Online Article Text |
id | pubmed-10468833 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-104688332023-09-01 Nb(2)S(2)C Monolayers with Transition Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts for CO Oxidation Li, Manman Li, Tianchun Jing, Yu ACS Omega [Image: see text] Single atoms anchored on stable and robust two-dimensional (2D) materials are attractive catalysts for carbon monoxide (CO) oxidation. Here, 3d (Fe-Zn), 4d (Ru-Cd), and 5d (Os-Hg) transition metal-decorated Nb(2)S(2)C monolayers were systematically studied as potential single-atom catalysts for low-temperature CO oxidation reactions by performing first-principles calculations. Sulfur vacancies are essential for stabilizing the transition metals anchored on the surface of defective Nb(2)S(2)C. After estimating the structure stability, the aggregation trend of the embedded metal atoms, and adsorption strength of reactants and products, Zn-decorated defective Nb(2)S(2)C is predicted to be a promising catalyst to facilitate CO oxidation through the Langmuir–Hinshelwood (LH) mechanism with an energy barrier of only 0.25 eV. Our investigation indicates that defective carbosulfides can be promising substrates to generate efficient and low-cost single-atom catalysts for low-temperature CO oxidation. American Chemical Society 2023-08-16 /pmc/articles/PMC10468833/ /pubmed/37663518 http://dx.doi.org/10.1021/acsomega.3c02984 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Li, Manman Li, Tianchun Jing, Yu Nb(2)S(2)C Monolayers with Transition Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts for CO Oxidation |
title | Nb(2)S(2)C Monolayers with Transition
Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts
for CO Oxidation |
title_full | Nb(2)S(2)C Monolayers with Transition
Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts
for CO Oxidation |
title_fullStr | Nb(2)S(2)C Monolayers with Transition
Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts
for CO Oxidation |
title_full_unstemmed | Nb(2)S(2)C Monolayers with Transition
Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts
for CO Oxidation |
title_short | Nb(2)S(2)C Monolayers with Transition
Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts
for CO Oxidation |
title_sort | nb(2)s(2)c monolayers with transition
metal atoms embedded at the s vacancy are promising single-atom catalysts
for co oxidation |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10468833/ https://www.ncbi.nlm.nih.gov/pubmed/37663518 http://dx.doi.org/10.1021/acsomega.3c02984 |
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