Energetics and stability of hydrogen sulphide adsorption on defective carbon nanotube

Q3 Engineering

International Journal of Computational Materials Science and Surface Engineering Pub Date : 2021-07-17 DOI:10.1504/ijcmsse.2021.10039684

R. Jonuarti, M. Yusfi, Suprijadi

引用次数: 6

Abstract

We investigate a new design of the defective zigzag (10,0) carbon nanotube (CNT) as a hydrogen sulphide (H2S) sensor using density functional theory (DFT). Herein, the defective zigzag (10,0) CNT obtained by removing one to five carbon atoms from the pristine zigzag (10,0) CNT to create simultaneously one to five of the single vacancies located around the nanotube axis. The formation energy and the dissociation energy inform us that all defective zigzag (10,0) CNT systems are stable. Then, the adsorption energy shows that these defective systems can adsorb the H2S molecules. Furthermore, an unexpected finding has also been found in this study. The presence of the H2S molecules on the defective (10,0) CNT arises the band gap of these systems.

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缺陷碳纳米管对硫化氢吸附的能量学和稳定性

我们使用密度泛函理论（DFT）研究了一种新的设计缺陷之字形（10，0）碳纳米管（CNT）作为硫化氢（H2S）传感器。本文中，通过从原始之字形（10，0）CNT中去除一到五个碳原子以同时产生位于纳米管轴周围的一到五的单个空位而获得的缺陷之字形（10,0）CNT。形成能和离解能告诉我们，所有有缺陷的Z字形（10，0）CNT系统都是稳定的。然后，吸附能表明这些缺陷系统可以吸附H2S分子。此外，在这项研究中还发现了一个意想不到的发现。缺陷（10，0）CNT上H2S分子的存在产生了这些系统的带隙。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Computational Materials Science and Surface Engineering Engineering-Engineering (all)

CiteScore

1.20

自引率

0.00%

发文量

期刊介绍： IJCMSSE is a refereed international journal that aims to provide a blend of theoretical and applied study of computational materials science and surface engineering. The scope of IJCMSSE original scientific papers that describe computer methods of modelling, simulation, and prediction for designing materials and structures at all length scales. The Editors-in-Chief of IJCMSSE encourage the submission of fundamental and interdisciplinary contributions on materials science and engineering, surface engineering and computational methods of modelling, simulation, and prediction. Papers published in IJCMSSE involve the solution of current problems, in which it is necessary to apply computational materials science and surface engineering methods for solving relevant engineering problems.