# Remarkably strong chemisorption of nitric oxide on insulating oxide films promoted by hybrid structure

## TL;DR

This study demonstrates that hybrid metal-supported magnesia films exhibit remarkably enhanced chemisorption of nitric oxide, offering promising applications in toxic gas detection and treatment through improved chemical reactivity.

## Contribution

It reveals that hybrid metal-supported magnesia films significantly boost nitric oxide chemisorption strength and provides detailed electronic insights into this enhanced bonding mechanism.

## Key findings

- Nitric oxide strongly chemisorbs on molybdenum-supported magnesia.
- Enhanced adsorption energies and transformation barriers were observed.
- Electronic structure analysis elucidates the bonding characteristics.

## Abstract

The remarkably strong chemical adsorption behaviors of nitric oxide on magnesia (001) film deposited on metal substrate have been investigated by employing periodic density functional calculations with Van der Waals corrections. The molybdenum supported magnesia (001) show significantly enhanced adsorption properties and the nitric oxide is chemisorbed strongly and preferably trapped in flat adsorption configuration on metal supported oxide film, due to the substantially large adsorption energies and transformation barriers. The analysis of Bader charges, projected density of states, differential charge densities, electron localization function, highest occupied orbital and particular orbital with largest Mg-NO-Mg bonding coefficients, are applied to reveal the electronic adsorption properties and characteristics of bonding between nitric oxide and surface as well as the bonding within the hybrid structure. The strong chemical binding of nitric oxide on magnesia deposited on molybdenum slab offers new opportunities for toxic gas detection and treatment. We anticipate that hybrid structure promoted remarkable chemical adsorption of nitric oxide on magnesia in this study will provide versatile strategy for enhancing chemical reactivity and properties of insulating oxide.

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Source: https://tomesphere.com/paper/1705.02590