The desire to understand chemical reactions is probably a sentiment shared by researchers involved in molecular science. In this account, methods for qualitatively discussing chemical reactions using Walsh diagrams, orbital correlation diagrams, and orbital interaction diagrams are described. These methods are suitable for the analysis of reactions of organic molecules and organometallic complexes. These methods have been further applied by the author to the analysis of surface reactions. This account illustrates how the Walsh diagrams, orbital correlation diagrams, and orbital interaction diagrams can be applied to surface reaction analysis, using as examples the C-H bond activation of methane on the surface of IrO2, H-H and C-C bond formation processes on the surface of a typical Pt catalyst. Based on the findings obtained by applying these methods to surface systems, hints for designing new catalysts are also given.
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Sci."}],"dc:publisher":[{"@language":"en","@value":"Japan Society for Molecular Science"},{"@language":"ja","@value":"分子科学会"}],"prism:publicationDate":"2023","prism:volume":"17","prism:number":"1","prism:startingPage":"A0124"},"reviewed":"false","dcterms:accessRights":"http://purl.org/coar/access_right/c_abf2","url":[{"@id":"https://www.jstage.jst.go.jp/article/molsci/17/1/17_A0124/_pdf"}],"availableAt":"2023","foaf:topic":[{"@id":"https://cir.nii.ac.jp/all?q=Walsh%20Diagrams","dc:title":"Walsh Diagrams"},{"@id":"https://cir.nii.ac.jp/all?q=Orbital%20Correlation%20Diagrams","dc:title":"Orbital Correlation Diagrams"},{"@id":"https://cir.nii.ac.jp/all?q=Orbital%20Interaction%20Diagrams","dc:title":"Orbital Interaction Diagrams"},{"@id":"https://cir.nii.ac.jp/all?q=Surface%20Reactions","dc:title":"Surface Reactions"},{"@id":"https://cir.nii.ac.jp/all?q=Heterogenous%20Catalysts","dc:title":"Heterogenous Catalysts"},{"@id":"https://cir.nii.ac.jp/all?q=Walsh%20Diagrams","dc:title":"Walsh Diagrams"},{"@id":"https://cir.nii.ac.jp/all?q=Orbital%20Correlation%20Diagrams","dc:title":"Orbital Correlation Diagrams"},{"@id":"https://cir.nii.ac.jp/all?q=Orbital%20Interaction%20Diagrams","dc:title":"Orbital Interaction Diagrams"},{"@id":"https://cir.nii.ac.jp/all?q=Surface%20Reactions","dc:title":"Surface Reactions"},{"@id":"https://cir.nii.ac.jp/all?q=Heterogenous%20Catalysts","dc:title":"Heterogenous Catalysts"}],"project":[{"@id":"https://cir.nii.ac.jp/crid/1040006432261482496","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"21K04996"},{"@type":"JGN","@value":"JP21K04996"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21K04996/"}],"notation":[{"@language":"ja","@value":"軌道相関図の表面科学への応用"},{"@language":"en","@value":"Application of Orbital Correlation Diagrams to Surface Science"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050298742740610048","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys"}]},{"@id":"https://cir.nii.ac.jp/crid/1360002219111519872","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Phosphine Sulfides as an Anchor Unit for Single Molecule Junctions"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011145218818816","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Conversion of methane into higher hydrocarbons on platinum"}]},{"@id":"https://cir.nii.ac.jp/crid/1360013172898178688","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Single-Atom Alloy Catalysis"}]},{"@id":"https://cir.nii.ac.jp/crid/1360016869226943232","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Determination of Molecular Surface Structure, Composition, and Dynamics under Reaction Conditions at High Pressures and at the Solid–Liquid Interface"}]},{"@id":"https://cir.nii.ac.jp/crid/1360016869926881792","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"466. 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