Reduction of Copper Oxide by Formic Acid an ab-initio study

TL;DR

This study uses ab-initio calculations to explore how formic acid interacts with copper oxide surfaces, identifying the most stable adsorption structures and their decomposition pathways.

Contribution

It introduces new cluster models for copper(I)oxide surfaces and analyzes their interactions with formic acid using density functional theory.

Findings

Identified four adsorption structures with two high-energy configurations.

Determined the most stable adsorption structure and its decomposition pathways.

Estimated reaction barriers and energies for reactions with adsorbed species.

Abstract

Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the general gradient approximation. Formic acid adsorption on these systems was modelled and yielded four different adsorption structures, of which two were found to have a high adsorption energy. The energetically most favourable adsorption structure was further investigated with respect to its decomposition and a few reactions with adsorbed H and OH species using synchronous transit methods to estimate reaction barriers and single point energy calculations for the reaction energy.