基于纯净和掺碳 AlN 纳米笼吸附 SO、NO 和 NH 气体的 DFT 研究。

DFT study of adsorbing SO, NO, and NH gases based on pristine and carbon-doped AlN nanocages.

机构信息

Department of Chemistry, Faculty of Science, Benha University, P.O. Box 13518, Benha, Egypt.

出版信息

J Mol Model. 2023 Apr 14;29(5):140. doi: 10.1007/s00894-023-05547-y.

DOI:10.1007/s00894-023-05547-y

PMID:37059860

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10104930/

Abstract

The adsorption of SO, NO, and NH toxic gases on AlN and AlNC nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped AlN nanocage increases the adsorption energies for SO and NO gases while decreasing the adsorption energy of NH gas. The ΔG for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, AlN and AlNC nanocages are in general promising adsorbents for the removal of SO, NO, and NH toxic gases. The AlN and AlNC nanocages are ideal electronic materials.

摘要

采用密度泛函理论（DFT）计算研究了 SO、NO 和 NH 有毒气体在 AlN 和 AlNC 纳米笼上的吸附。考虑了吸附能、前线轨道、自然键轨道（NBO）分析的电荷转移、偶极矩、部分态密度（PDOS）、热力学关系、非共价相互作用（NCI）和分子中的原子量子理论（QTAIM）。结果表明，碳掺杂 AlN 纳米笼增加了 SO 和 NO 气体的吸附能，同时降低了 NH 气体的吸附能。除了 A1 和 G2 两种构型外，所有构型的 ΔG 均为负值，这表明这两种配合物的吸附较弱。总之，AlN 和 AlNC 纳米笼一般是去除 SO、NO 和 NH 有毒气体的有前途的吸附剂。AlN 和 AlNC 纳米笼是理想的电子材料。