Spontaneous dehydrogenation of methanol over defect-free MgO(100) thin film deposited on molybdenum

TL;DR

This study demonstrates that defect-free MgO(100) thin films on molybdenum can catalyze methanol dehydrogenation without defects, showing potential for catalytic applications.

Contribution

First demonstration of methanol dehydrogenation on defect-free MgO(100) films supported on metal substrates using density functional theory.

Findings

Dehydrogenation is energetically exothermic and nearly barrierless.

Metal-supported thin oxide films enhance oxide activity.

Methanol dissociation occurs on defect-free MgO(100) films.

Abstract

The dehydrogenation reaction of methanol on metal supported MgO(100) films has been studied by employing periodic density functional calculations. As far as we know, the dehydrogenation of single methanol molecule over inert oxide insulators such as MgO has never been realized before without the introduction of defects and low coordinated atoms. By depositing the very thin oxide films on Mo substrate we have successfully obtained the dissociative state of methanol. The dehydrogenation reaction is energetically exothermic and nearly barrierless. The metal supported thin oxide films studied here provide a versatile approach to enhance the activity and properties of oxides.