Exploring effects of reactant’s chemical environments on adsorption and reaction mechanism by global optimization and IR spectrum calculation, using NO oxidation as a case
Applied Surface Science, ISSN: 0169-4332, Vol: 677, Page: 160996
2024
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
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Article Description
Reactant’s chemical environments derived from the type and concentration of surface species on heterogeneous catalysts do great effects on the structures of reactants and reaction pathway. Unraveling the arrangement of surface species and reaction mechanism at different reactant’s chemical environments in theory remains a substantial challenge due to the difficulty in obtaining the global stable configuration of surface species on catalysts and the lack of other theoretical evidences for the identification of surface species and reaction pathway. To solve this problem, a protocol combining the global optimization of surface species at different chemical environments with electronic structure analysis and IR spectrum calculation including frequency and intensity was proposed to unravel the arrangement of surface species and their reaction pathway in this work. Using NO adsorption and oxidation on Pt(1 1 1) and O-covered Pt(1 1 1) as a case, their stable structures were obtained by the global optimization; then the origins of the structural transformation of NO and NO 2 at different environments were elucidated by electronic structure analysis; then the structures and reaction pathway were confirmed by comparing the experimental and calculated IR spectra of NO and NO 2 with frequency and intensity. Utilizing this protocol, the stable structures of NO and its transformation, as well as oxidation pathway were revealed under varying chemical environments at the molecular level. It provides solid supports for identifying the stable arrangement of surface species, their transformation and reaction pathway, and can be easily extended to heterogeneous catalysis.
Bibliographic Details
Elsevier BV
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