期刊
PHYSICA B-CONDENSED MATTER
卷 597, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.physb.2020.412405
关键词
Nanosheet; Arsenene; Plastic fumes; Phenol; Styrene; Toxicants
资金
- Nano Mission Council Department of Science & Technology, India [SR/NM/NS-1011/2017(G)]
The recognizing efficiency of beta-Arsenene nanosheet (beta-AsNS) towards the plastic fumes, such as phenol and styrene is assessed by adopting the DFT (Density Functional Theory) procedure. The cohesive formation energy of the commanding material, beta-AsNS is assessed to be-1.538 eV per atom, which verifies the configurational durability of the base component. The electronic fingerprints of the isolated beta-AsNS and carcinogenic toxicants' (phenol and styrene) adsorbed beta-AsNS like the electron difference density and energy band gap are ciphered. Furthermore, the interaction properties of the toxicants adsorbed beta-AsNS, namely the Bader charge transfer, binding energy, and average energy gap variation are evaluated to ascertain the chemi-detecting capacity of beta-AsNS towards the plastic fumes, phenol, and styrene.
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