Predicted Oxidation of CO Catalyzed by Au Nanoclusters on a Thin Defect-Free MgO Film Supported on a Mo(100) Surface

TL;DR

This study uses first-principles calculations to demonstrate that gold nanoclusters supported on a thin MgO film on Mo(100) can catalyze CO oxidation efficiently, with activity depending on the film's thickness and cluster dimensionality.

Contribution

It reveals how the catalytic activity of gold nanoclusters is enhanced by a dimensionality crossover induced by the support's thickness, providing insights for catalyst design.

Findings

Gold nanoclusters on thin MgO/Mo(100) catalyze CO oxidation.

Dimensionality crossover from 3D to 2D clusters enhances activity.

Catalytic activity depends on MgO film thickness.

Abstract

Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers) defect-free MgO film which is itself supported on Mo(100), may serve as model catalysts for the low-barrier oxidation of CO. The origin of the emergent activity of the nanoclusters is a dimensionality crossover of the adsorbed gold clusters, from inactive three-dimensional (3D) optimal structures on thick MgO films, to catalytically active 2D ones for sufficiently thin MgO films (less then 1nm in thickness) supported on Mo(100).