Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys.

Rhys J BuntingPeter S Rice Zihao Yao Jillian M Thompson Peijun Hu

Published in: Chemical communications (Cambridge, England) (2022)

The process for the direct oxidation of methane to methanol is investigated on single atom alloys using density functional theory. A catalyst search is performed across FCC metal single atom alloys. 7 single atom alloys are found as candidates and microkinetic modelling is performed. The activity and selectivity are remarkably improved over that of pure palladium metal, yet remain unideal.

Keyphrases

molecular dynamics
density functional theory
carbon dioxide
electron transfer
anaerobic digestion
mass spectrometry
ionic liquid
high resolution
atomic force microscopy
single molecule
high speed
structural basis