Title: Energetics and stability of hydrogen sulphide adsorption on defective carbon nanotube

Authors: Riri Jonuarti; Meqorry Yusfi; Suprijadi

Addresses: Faculty of Mathematics and Natural Sciences, Department of Physics, Universitas Negeri Padang, Jalan Prof. Dr. Hamka Air Tawar Barat, Padang, 25171, Indonesia ' Faculty of Mathematics and Natural Sciences, Department of Physics, Universitas Andalas, Jalan Limau Manis, Padang, 25163, Indonesia ' Faculty of Mathematics and Natural Sciences, Department of Physics, Institut Teknologi Bandung, Jalan Ganesha No.10, Bandung, 40132, Indonesia

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.

Keywords: defective CNT; formation energy; dissociation energy; adsorption energy; H₂S sensor; density functional theory.

DOI: 10.1504/IJCMSSE.2021.116614

International Journal of Computational Materials Science and Surface Engineering, 2021 Vol.10 No.1, pp.46 - 56

Received: 21 Aug 2020
Accepted: 20 Jan 2021
Published online: 28 Jul 2021 *