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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00538011" target="_blank" >RIV/61388955:_____/20:00538011 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0315847" target="_blank" >http://hdl.handle.net/11104/0315847</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-020-04486-2" target="_blank" >10.1007/s00894-020-04486-2</a>

Result language
angličtina
Original language name
Quasi-planar B(36)boron cluster: a new potential basis for ammonia detection
Original language description
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.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)