An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations

Abstract

In this work, we have studied methanol oxidation mechanisms on RuO₂(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules. The overall mechanisms are identified as: CH₃OH* → CH₃O* → HCHO* → HCH(OH)₂* → HCHOOH* → HCOOH* → mono-HCOO* → CO₂*, without CO formation. This study provides a theoretical insight into C1 molecule oxidation mechanisms at atomic levels on metal oxide surfaces under an aqueous environment.