Quasi-planar B 36 boron cluster: a new potential basis for ammonia detection
- PDF / 1,381,965 Bytes
- 8 Pages / 595.276 x 790.866 pts Page_size
- 98 Downloads / 130 Views
ORIGINAL PAPER
Quasi-planar B36 boron cluster: a new potential basis for ammonia detection Zhongqu Wang 1 & Yingji Li 2 & Gan Sheng-Jiang 3 & Li Jing-Hui 3 & Xiaoyu Mei 4 & Somayeh F. Rastegar 5 Received: 24 January 2020 / Accepted: 27 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Detection of NH3 at a trace level is nowadays of great importance. Here, we investigate the reactivity and sensitivity of a B36 borophene toward NH3 gas employing DFT calculations. The energetic results point out that the adsorption process strongly depends on the orientation of NH3 relative to the B36 sheet. An NH3 molecule preferentially interacts via its N-head with a B atom of the B36 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 NH3 to the B36, leaving partially positive NH3. We found that the B36 electronic properties are meaningfully sensitive to the NH3 gas, and it may be a sign of further usage of B36 as a potential NH3 gas sensor. The density of state analysis shows that the B36 gap is expressively decreased from 1.55 to 1.35 eV, increasing its electrical conductance. Keywords B36 cluster . DFT calculations . Ammonia . Detection
Introduction Each time a new material (or material family) is discovered, technology development starts very fast and then tapers off until another material comes along and ignites a new development wave. The discovery of graphene in 2004 [1] has been leading to a new excitement in materials research. Much research to date has focused on the graphene and its application ranging from electronics [2] to chemical sensors [3, 4] to Raman scattering spectroscopy. The discovery of graphene has ignited studies to see if a similar variation of boron as a carbon neighbor in the periodic table of elements would be
* Gan Sheng-Jiang [email protected] * Somayeh F. Rastegar [email protected] 1
Department of Electric Power Engineering, North China Electric Power University, Baoding, Hebei, China
2
Department of Business Administration, Chongqing Institute of Engineering, Chongqing, China
3
Chengdu Normal University, Chengdu, China
4
Chongqing College of Electronic Engineering, Chongqing, China
5
J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, 182 23 Prague, Czech Republic
possible. However, probably boron cannot form the same structures due to its electron deficiency. It was the main reason for doing most computational and experimental researches on boron clusters [5, 6]. As the first researches, Boustani and his coworkers found a stable partly planar cluster of boron atoms by using computational methods [6–9]. Shortly after, further studies suggested that an extended boron sheet with partly filled hexagonal holes would also be stable [10–12]. However, before Wang et al. [13] studies, there was no experimental evidence to show if such atom-thin boron nanostructures would be stable. They showed (by
Data Loading...
