Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, Sichuan, China.
School of Electronic and Information, Zhongyuan University of Technology, Zhengzhou, 450007, Henan, China.
J Mol Model. 2022 Sep 3;28(10):289. doi: 10.1007/s00894-022-05273-x.
Recently, the excessive emission of chemical toxic gases such as nitrogen trifluoride (NF), ammonia (NH), phosgene (COCL), and benzene (CH) has caused serious environmental problems. Adsorption of these chemical toxic gas molecules is a promising method to reduce environmental pollution. In this work, density functional theory (DFT) calculations are used to investigate the adsorption properties of these chemical toxic molecules on intrinsic CN and Ti-CN monolayer. The results show that NF, NH, CH, and COCL can all be adsorbed to the intrinsic CN monolayer with weak adsorption energy, while the adsorption properties of these gas molecules were greatly improved after doping Ti atom. The adsorption energy of NH, CH, COCL, and NF increased from - 0.585, - 0.432, - 0.633, and - 0.362 eV to - 2.214, - 1.699, - 1.822, and - 0.799 eV, respectively, which increased by 2 ~ 4 times compared with that before doping. Besides, the results of the electron distribution, work function, the total density of states (TDOS), and the partial density of states (PDOS) analysis indicate that the doped Ti atom can be used as a bridge to connect the adsorbed molecules with the CN monolayer, strengthen their interaction, and significantly improve the adsorption capacity. Therefore, Ti-doped CN (Ti-CN) monolayer is a promising adsorbent for the enrichment and utilization of harmful gases.
最近，三氟化氮 (NF)、氨 (NH)、光气 (COCL) 和苯 (CH) 等化学有毒气体的过度排放，导致了严重的环境问题。吸附这些化学有毒气体分子是减少环境污染的一种很有前景的方法。在这项工作中，我们使用密度泛函理论 (DFT) 计算研究了这些化学有毒分子在本征 CN 和 Ti-CN 单层上的吸附特性。结果表明，NF、NH、CH 和 COCL 都可以被吸附到本征 CN 单层上，吸附能较弱，而掺杂 Ti 原子后，这些气体分子的吸附性质得到了很大的提高。NH、CH、COCL 和 NF 的吸附能从−0.585、−0.432、−0.633 和−0.362 eV 分别增加到−2.214、−1.699、−1.822 和−0.799 eV，与掺杂前相比增加了 2 到 4 倍。此外，电子分布、功函数、总态密度 (TDOS) 和分态密度 (PDOS) 分析的结果表明，掺杂的 Ti 原子可以作为连接吸附分子和 CN 单层的桥梁，增强它们之间的相互作用，显著提高吸附能力。因此，Ti 掺杂的 CN (Ti-CN) 单层是一种很有前途的有害气体富集和利用的吸附剂。
