吸附CO对单层AlN: VAl -Hi + M（Be/Mg/Ca）感光催化性能的第一性原理研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-09-13 DOI:10.1016/j.chemphys.2025.112945

Yanxia Zhang , Qingyu Hou , Wen Ma , Zhenchao Xu

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引用次数: 0

摘要

在真空条件下通过金属有机气相外延或分子束外延制备单层AlN时，Hi和VAl的存在是不可避免的。在此基础上，利用密度泛函理论初步研究了碱土金属原子在单层Al35HiN36中的吸附特性。然后，以Al35HiN36 + M （Be/Mg/Ca）结构为基础，研究了其对CO有毒气体的吸附和光催化特性。在Al35HiN36 + m吸附CO的所有构型中，Al35HiN36 + Mg + CO-1体系表现出最大的电偶极矩、最强的载流子活性和最好的吸收光谱红移。因此，Al35HiN36 + Mg + CO-1是最佳光催化剂，其CO氧化反应以Eley-Rideal机制开始。与Al35HiN36 + Mg相比，Al35HiN36 + Mg + CO-1具有更强的电导率和更强的电荷转移。因此，Al35HiN36 + Mg + CO-1具有最佳的气敏性能。Al35HiN36 + Mg有望用作检测CO气体的传感器或用作CO氧化的光催化剂。

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

The presence of H_i and V_Al 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 Al₃₅H_iN₃₆ were initially investigated using density functional theory. Then, the adsorption and photocatalytic characteristics of CO toxic gas were studied on the basis of the Al₃₅H_iN₃₆ + M (Be/Mg/Ca) structure. Among all configurations of Al₃₅H_iN₃₆ + M-adsorbed CO, the Al₃₅H_iN₃₆ + Mg + CO-1 system exhibited the largest electric dipole moment, strongest carrier activity, and best redshift of the absorption spectrum. Therefore, Al₃₅H_iN₃₆ + Mg + CO-1 was the best photocatalyst, and its CO oxidation reaction began with the Eley–Rideal mechanism. Compared with Al₃₅H_iN₃₆ + Mg, Al₃₅H_iN₃₆ + Mg + CO-1 presented enhanced conductivity and stronger charge transfer. Therefore, Al₃₅H_iN₃₆ + Mg + CO-1 demonstrated the best gas-sensing performance. Al₃₅H_iN₃₆ + Mg is expected to be used as a sensor for the detection of CO gas or as a photocatalyst for CO oxidization.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.