Quasi-planar B(36)boron cluster: a new potential basis for ammonia detection

0538011 - ÚFCH JH 2021 RIV CZ eng J - Journal Article
Wang, Z. - Li, Y. - Sheng-Jiang, G. - Jing-Hui, L. - Mei, X. - Rastegar, Somayeh Faal
Quasi-planar B(36)boron cluster: a new potential basis for ammonia detection.
Journal of Molecular Modeling. Roč. 26, č. 10 (2020), č. článku 263. ISSN 1610-2940. E-ISSN 0948-5023
Institutional support: RVO:61388955
Keywords : boron clusters * ab-initio * adsorption * pristine * dft * al * si * graphene * sensor * oxide * B(36)cluster * DFT calculations * Ammonia * Detection
OECD category: Physical chemistry
Impact factor: 1.810, year: 2020
Method of publishing: Limited access

Detection of NH(3)at a trace level is nowadays of great importance. Here, we investigate the reactivity and sensitivity of a B(36)borophene toward NH(3)gas employing DFT calculations. The energetic results point out that the adsorption process strongly depends on the orientation of NH(3)relative to the B(36)sheet. An NH(3)molecule preferentially interacts via its N-head with a B atom of the B(36)with a change of enthalpy of 90.5 kJ/mol at room temperature and 1 atm. Mulliken charges analysis results reveal that approximately 0.35 |e| transfers from NH(3)to the B-36, leaving partially positive NH3. We found that the B(36)electronic properties are meaningfully sensitive to the NH(3)gas, and it may be a sign of further usage of B(36)as a potential NH(3)gas sensor. The density of state analysis shows that the B(36)gap is expressively decreased from 1.55 to 1.35 eV, increasing its electrical conductance.
Permanent Link: http://hdl.handle.net/11104/0315847