Microporosity as key driver of the in-situ properties of a LPBF-AlSi10Mg mesoporous metamaterial

Alessandro Rocco

doi:10.1016/j.jmps.2026.106665

First-principle study of adsorbed CO on the sensing and photocatalytic properties of monolayer AlN: VAl-Hi plus M(Be/Mg/Ca)

2025-09-01

0

PRE

AI

Z

Zhang, Yanxia

H

Hou, Qingyu *

M

Ma, Wen

X

Xu, Zhenchao

DOI：10.1016/j.chemphys.2025.112945

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Abstract

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The presence of Hi and VAl is unavoidable in the experimental preparation of monolayer AlN through metal organic vapor phase epitaxy or molecular beam epitaxy under vacuum conditions. On this basis, the adsorption characteristics of alkaline-earth metal atoms in monolayer Al35HiN36 were initially investigated using density functional theory. Then, the adsorption and photocatalytic characteristics of CO toxic gas were studied on the basis of the Al35HiN36 + M (Be/Mg/Ca) structure. Among all configurations of Al35HiN36 +M-adsorbed CO, the Al35HiN36 + Mg + CO-1 system exhibited the largest electric dipole moment, strongest carrier activity, and best redshift of the absorption spectrum. Therefore, Al35HiN36 + Mg + CO-1 was the best photocatalyst, and its CO oxidation reaction began with the Eley-Rideal mechanism. Compared with Al35HiN36 + Mg, Al35HiN36 + Mg + CO-1 presented enhanced conductivity and stronger charge transfer. Therefore, Al35HiN36 + Mg + CO-1 demonstrated the best gas-sensing performance. Al35HiN36 + Mg is expected to be used as a sensor for the detection of CO gas or as a photocatalyst for CO oxidization.

Keywords:

First principles

Monolayer AlN

Adsorption CO

Optical properties

First-principle study of adsorbed CO on the sensing and photocatalytic properties of monolayer AlN: VAl-Hi plus M(Be/Mg/Ca)

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