Simulations of NO dissociative adsorption on an atomically thin Cu layer

TL;DR

This study uses density functional theory simulations to explore NO dissociative adsorption on atomically thin copper layers, revealing stable structures and energy barriers relevant for catalytic processes.

Contribution

It provides new insights into NO adsorption and dissociation mechanisms on atomically thin Cu layers, including step structures, using first-principles calculations.

Findings

Stable triangular lattice of Cu confirmed.

Dissociative adsorption of NO is energetically feasible.

Energy barriers for NO dissociation are around 1.4 eV.

Abstract

To investigate chemical reactivity of Cu atomic-scale structures, we performed simulations based on the generalized gradient approximation in the density functional theory. An atomic layer of Cu forming a triangular lattice (TL) was found to give a stable structure. The nitrogen monoxide molecule (NO) was adsorbed on some atomic sites of TL or on an atomic step structure (ASS) of Cu. The molecular adsorption energy on TL was -0.83 eV. Our data suggested that dissociative adsorption of NO with a dissociation energy of -1.08 eV was possible with an energy barrier of order 1.4 eV. In this optimized structure, the nitrogen and oxygen atoms were embedded in the Cu layer. On the step, NO adsorbed at a bridge site and the formation energy of Cu-(NO)-Cu local bond connections was estimated to be around -1.32 eV. Molecular dissociation of NO with a dissociation energy of -0.37 eV was also possible around ASS.