Liang Qi, Nie Xi, Du Wenzheng, Zhang Pengju, Wan Lin, Ahuja Rajeev, Ping Jing, Qian Zhao
Key Laboratory of Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education) & School of Software, Shandong University, Jinan 250061, China.
Condensed Matter Theory, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, 75120 Uppsala, Sweden.
Nanomaterials (Basel). 2020 Oct 29;10(11):2156. doi: 10.3390/nano10112156.
In this work, we use the first-principles method to study in details the characteristics of the adsorption of hazardous NO, NO, CO, CO and SO gas molecules by pure and heteroatom (Ti, Si, Mn) modified AlN nanoclusters. It is found that the pure AlN cluster is not sensitive to CO. When NO, NO, CO, CO and SO are adsorbed on AlN cluster'stop.b, edge.a, edge.a, edge.a andedge.a sites respectively, the obtained configuration is the most stable for each gas. Ti, Si and Mn atoms prefer to stay on the top sites of AlN cluster when these heteroatoms are used to modify the pure clusters. The adsorption characteristics of above hazardous gas molecules on these hetero-atom modified nanoclusters are also revealed. It is found that when Ti-AlN cluster adsorbs CO and SO, the energy gap decreases sharply and the change rate of gap is 62% and 50%, respectively. The Ti-modified AlN improves the adsorption sensitivity of the cluster to CO and SO. This theoretical work is proposed to predict and understand the basic adsorption characteristics of AlN-based nanoclusters for hazardous gases, which will help and guide researchers to design better nanomaterials for gas adsorption or detection.
在这项工作中，我们使用第一性原理方法详细研究了纯的以及杂原子（Ti、Si、Mn）修饰的AlN纳米团簇对有害气体NO、NO、CO、CO和SO分子的吸附特性。研究发现，纯AlN团簇对CO不敏感。当NO、NO、CO、CO和SO分别吸附在AlN团簇的top.b、edge.a、edge.a、edge.a和edge.a位点时，所得到的构型对每种气体而言都是最稳定的。当使用这些杂原子修饰纯团簇时，Ti、Si和Mn原子倾向于停留在AlN团簇的顶部位点。同时也揭示了上述有害气体分子在这些杂原子修饰的纳米团簇上的吸附特性。研究发现，当Ti-AlN团簇吸附CO和SO时，能隙急剧减小，能隙变化率分别为62%和50%。Ti修饰的AlN提高了团簇对CO和SO的吸附敏感性。这项理论工作旨在预测和理解基于AlN的纳米团簇对有害气体的基本吸附特性，这将有助于并指导研究人员设计出更好的用于气体吸附或检测的纳米材料。
