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- W2956212462 abstract "Abstract Methane chemisorption has been recently demonstrated on the rutile IrO 2 (110) surface. However, it remains unclear how the general requirements are for methane chemisorption or complexation with a single atom on an oxide surface. By exploring methane adsorption on Pt 1 substitutionally doped on many rutile‐type oxides using hybrid density functional theory, we show that the occupancy of the Pt d z 2 orbital is the key to methane chemisorption. Pt single atom on the semiconducting or wide‐gap oxides such as TiO 2 and GeO 2 strongly chemisorbs methane, because the empty Pt d z 2 orbital is located in the gap and can effectively accept σ‐electron donation from the methane C−H bond. In contrast, Pt single atom on metallic oxides such as IrO 2 and RuO 2 does not chemisorb methane, because the Pt d z 2 orbital strongly mixes with the support‐oxide electronic states and become more occupied, losing its ability to chemisorb methane. This study sheds further light on the impact of the interaction between a Pt single atom and the oxide support on methane adsorption." @default.
- W2956212462 created "2019-07-23" @default.
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- W2956212462 date "2019-07-29" @default.
- W2956212462 modified "2023-10-16" @default.
- W2956212462 title "Methane Chemisorption on Oxide‐Supported Pt Single Atom" @default.
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- W2956212462 doi "https://doi.org/10.1002/cphc.201900497" @default.
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