Insight the process of hydrazine gas adsorption on layered WS2: a first principle study

Khan Musa, Md Rajib; Zhang, Congyan; Alruqui, Adel Bandar A.; Zhao, Rong; Jasinski, Jacek B.; Sumanasekera, Gamini; Yu, Ming

doi:10.1088/1361-6528/abb337

Insight the process of hydrazine gas adsorption on layered WS₂: a first principle study

Journal Article · Tue Sep 22 00:00:00 EDT 2020 · Nanotechnology

DOI:https://doi.org/10.1088/1361-6528/abb337· OSTI ID:1774537

Khan Musa, Md Rajib ^[1]; Zhang, Congyan ^[2]; Alruqui, Adel Bandar A. ^[2]; Zhao, Rong ^[2]; ^[2]; Sumanasekera, Gamini ^[2]; ^[2]

Univ. of Louisville, KY (United States); Ming Yu, Associate Professor, University of Louisville
Univ. of Louisville, KY (United States)

The process of hydrazine gas adsorption on layered WS₂ has been systematically studied from first principle calculations. Our results demonstrate that this adsorption process is exothermic, and hydrazine molecules are physically adsorbed. The layer-dependent adsorption energy and interlayer separation induced by van der Waals interaction exerted by hydrazine molecules lead to the difficulty in desorbing hydrazine molecules from layered WS₂ as the number of layers increases. The most interesting finding is the emergence of localized impurity states below the Fermi level upon the hydrazine adsorption, irrespective of the number of WS₂ layers, resulting in a significant effect on the band structures and subsequently changing its electrical conductivity. Furthermore, a layer-dependent small charge transfer occurs between hydrazine and layered WS₂, leading to a charge redistribution and considerable polarization in the adsorbed systems. The existence of defects and the humidity, on the other hand, influences the sensitivity of layered WS₂ to the hydrazine adsorption. Here, obtained results show that a perfectly layered WS₂ might be a promising candidate as an efficient nanosensor to detect such toxic gas in dry environment.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Louisville, KY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0019348

OSTI ID:: 1774537

Alternate ID(s):: OSTI ID: 23104690

Journal Information:: Nanotechnology, Journal Name: Nanotechnology Journal Issue: 49 Vol. 31; ISSN 0957-4484

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

36 MATERIALS SCIENCE
WS2 layers
charge transfer
defects
humidity
hydrazine
impurity states
physical adsorption

Insight the process of hydrazine gas adsorption on layered WS2: a first principle study

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Insight the process of hydrazine gas adsorption on layered WS₂: a first principle study