Methane Chemisorption on Oxide‐Supported Pt Single Atom
Victor Funga b, Guoxiang Huc d, Franklin Feng Taoe f, De‐en Jianga b✉
- aDepartment of Chemistry University of California Riverside, California 92521 United States
- bDepartment of Chemistry, University of California, Riverside, California, 92521 United States
- cCenter for Nanophase Materials Sciences Oak Ridge National Laboratory Oak Ridge, Tennessee 37831 United States
- dCenter for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 37831 United States
- eDepartment of Chemical and Petroleum Engineering University of Kansas Lawrence KS 66045
- fDepartment of Chemical and Petroleum Engineering, University of Kansas, Lawrence, KS 66045
- ✉Corresponding author
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Abstract
Abstract Methane chemisorption has been recently demonstrated on the rutile IrO2(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 Pt1 substitutionally doped on many rutile‐type oxides using hybrid density functional theory, we show that the occupancy of the Pt dz2 orbital is the key to methane chemisorption. Pt single atom on the semiconducting or wide‐gap oxides such as TiO2 and GeO2 strongly chemisorbs methane, because the empty Pt dz2 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 IrO2 and RuO2 does not chemisorb methane, because the Pt dz2 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.
TL;DRIt is shown that the occupancy of the Pt dz2 orbital is the key to methane chemisorption by exploring methane adsorption on Pt1 substitutionally doped on many rutile-type oxides using hybrid density functional theory. (Semantic Scholar)