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First‐Principles Study of Interaction of Bismuthene with Small Gas Molecules
Author(s) -
Khadiullin Salavat Kh.,
Kistanov Andrey A.,
Ustiuzhanina Svetlana V.,
Davletshin Artur R.,
Zhou Kun,
Dmitriev Sergey V.,
Korznikova Elena A.
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903002
Subject(s) - materials science , molecule , adsorption , charge (physics) , bismuth , work (physics) , nanotechnology , chemical physics , chemistry , thermodynamics , physics , organic chemistry , quantum mechanics , metallurgy
Recently emerging two‐dimensional (2D) bismuth, bismuthene, has excited the world scientific community. It has been successfully synthesized to show high structural stability. Bismuthene possesses enhanced interaction with gas molecules due to its large surface area, which is a characteristic feature of 2D materials. This work performs a systematic first‐principles study on the effects of the environmental gas molecules (CO, NO, NO 2 , H 2 , and NH 3 ) on the electronic structure and chemical activity of bismuthene. It is found that CO, NO, and NO 2 serve as charge acceptors. Furthermore, the adsorption of NO and NO 2 can produce noticeable modifications in the band structure of bismuthene. H 2 and NH 3 act as charge donors to bismuthene. Importantly, there is a large amount of transferred charge and a low adsorption energy of H 2 on bismuthene. Thereby, our study suggests bismuthene as a promising material for gas sensing applications and production of hydrogen storage devices.