Methane Chemisorption on Oxide‐Supported Pt Single Atom
- Department of Chemistry University of California Riverside, California 92521 United States
- Center for Nanophase Materials Sciences Oak Ridge National Laboratory Oak Ridge, Tennessee 37831 United States
- Department of Chemical and Petroleum Engineering University of Kansas Lawrence KS 66045
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.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 1545401
- Journal Information:
- ChemPhysChem, Journal Name: ChemPhysChem Vol. 20 Journal Issue: 17; ISSN 1439-4235
- Publisher:
- Wiley Blackwell (John Wiley & Sons)Copyright Statement
- Country of Publication:
- Germany
- Language:
- English
Web of Science
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