{"title":"2-Propanol Activation on the Low Index Co3O4 Surfaces: A Comparative Study Using Molecular Dynamics Simulations","authors":"A. H. Omranpoor, S. Kenmoe","doi":"10.3390/catal14010025","DOIUrl":null,"url":null,"abstract":"We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co3O4 (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on the B-termination of each surface was monitored and analyzed. The investigations suggest an activity order of Co3O4 (111) > (110) > (001). On all surfaces, the Co3+ serves as an adsorption sites. On the B-terminated (111) surface, full dissociation of all 2-propanol molecules at the interface is observed, accompanied by a Mars-van Krevelen-type mechanism upon pre-hydroxylation of the surface. The active regions show Co3+–O2-propoxide–Co2+ bridges where the coordinatively unsaturated Co2+ ions also participate in the adsorption and decomposition of 2-propanol. On the (110) surface, 2-propanol dissociation is driven by temperature, which activates the two-fold coordinatively unsaturated surface oxygens. The (001) surface on which almost no dissociation occurs is the least active. No formation of acetone is observed in the simulations conditions on all surfaces.","PeriodicalId":9794,"journal":{"name":"Catalysts","volume":"244 8","pages":""},"PeriodicalIF":3.8000,"publicationDate":"2023-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Catalysts","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3390/catal14010025","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co3O4 (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on the B-termination of each surface was monitored and analyzed. The investigations suggest an activity order of Co3O4 (111) > (110) > (001). On all surfaces, the Co3+ serves as an adsorption sites. On the B-terminated (111) surface, full dissociation of all 2-propanol molecules at the interface is observed, accompanied by a Mars-van Krevelen-type mechanism upon pre-hydroxylation of the surface. The active regions show Co3+–O2-propoxide–Co2+ bridges where the coordinatively unsaturated Co2+ ions also participate in the adsorption and decomposition of 2-propanol. On the (110) surface, 2-propanol dissociation is driven by temperature, which activates the two-fold coordinatively unsaturated surface oxygens. The (001) surface on which almost no dissociation occurs is the least active. No formation of acetone is observed in the simulations conditions on all surfaces.
期刊介绍:
Catalysts (ISSN 2073-4344) is an international open access journal of catalysts and catalyzed reactions. Catalysts publishes reviews, regular research papers (articles) and short communications. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.