{"title":"Energetics and stability of hydrogen sulphide adsorption on defective carbon nanotube","authors":"R. Jonuarti, M. Yusfi, Suprijadi","doi":"10.1504/ijcmsse.2021.10039684","DOIUrl":null,"url":null,"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.","PeriodicalId":39426,"journal":{"name":"International Journal of Computational Materials Science and Surface Engineering","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Computational Materials Science and Surface Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1504/ijcmsse.2021.10039684","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Engineering","Score":null,"Total":0}
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.
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.
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