Premium
Methane Chemisorption on Oxide‐Supported Pt Single Atom
Author(s) -
Fung Victor,
Hu Guoxiang,
Tao Franklin (Feng),
Jiang Deen
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201900497
Subject(s) - chemisorption , methane , oxide , rutile , chemistry , atom (system on chip) , adsorption , inorganic chemistry , metal , density functional theory , computational chemistry , organic chemistry , computer science , embedded system
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.