Nitrogen dioxide and ammonia gas molecules interaction studies on phosphorene nanosheet — a DFT investigation

• Published in: Condensed Matter Physics
• Date: 2019
• Main Authors: Nagarajan, V., Chandiramouli, R.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2019
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/157478
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Nitrogen dioxide and ammonia gas molecules interaction studies on phosphorene nanosheet — a DFT investigation
 / V. Nagarajan, R. Chandiramouli // Condensed Matter Physics. — 2019. — Т. 22, № 1. — С. 13703: 1–15. — Бібліогр.: 56 назв. — англ.

The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO₂ ) and ammonia (NH₃),
 on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural
 solidity of pristine PNS, we have introduced the passivation of hydrogen and...