{"title":"A method for predicting the adsorption energetics of diatomic molecules on metal surfaces","authors":"Y.-F. Wang, R. Pollard","doi":"10.1016/0039-6028(94)91112-6","DOIUrl":null,"url":null,"abstract":"<div><div>A model for determining the energy variations during adsorption of diatomic molecules on metal surfaces is presented. The procedure allows the total bond order to vary based on the probabilities of finding electron pairs in the forming and breaking bonds. Also, the relationship between bond energy and bond order for the gas-phase reactant is described by a Morse potential that is modified to account for experimental bond dissociation energies. With the model, the reaction trajectory and the structure of the corresponding transition state are determined directly from the energy surface. This yields the heat of molecular adsorption and the activation energy for dissociative adsorption and it indicates the conditions that favor dissociative rather than molecular adsorption. The results for adsorption of O<sub>2</sub>, N<sub>2</sub>, and H<sub>2</sub> on several different metal surfaces show reasonable agreement with available experimental data.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"302 1","pages":"Pages 223-234"},"PeriodicalIF":1.8000,"publicationDate":"1994-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0039602894911126","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2002/9/18 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
A model for determining the energy variations during adsorption of diatomic molecules on metal surfaces is presented. The procedure allows the total bond order to vary based on the probabilities of finding electron pairs in the forming and breaking bonds. Also, the relationship between bond energy and bond order for the gas-phase reactant is described by a Morse potential that is modified to account for experimental bond dissociation energies. With the model, the reaction trajectory and the structure of the corresponding transition state are determined directly from the energy surface. This yields the heat of molecular adsorption and the activation energy for dissociative adsorption and it indicates the conditions that favor dissociative rather than molecular adsorption. The results for adsorption of O2, N2, and H2 on several different metal surfaces show reasonable agreement with available experimental data.
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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