Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene
Type
ArticleAuthors
Huang, Chieh-SzuMurat, Altynbek
Babar, Vasudeo Pandurang

Montes Muñoz, Enrique

Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2018-06-15Permanent link to this record
http://hdl.handle.net/10754/630501
Metadata
Show full item recordAbstract
Two-dimensional materials can be utilized to detect gas molecules in low concentration due to their high surface-to-volume ratios. In this respect, we investigate in the present work recently fabricated borophene, two-dimensional B, which has buckled and line-defective phases. Both are systematically studied for four gas molecules: NH, NO, NO, and CO. In each case, the adsorption energy is found to be high and borophene develops distinct wrinkles. Our results provide a thorough understanding of the interaction between borophene and the gas molecules. An excellent performance of borophene as gas sensor is demonstrated by simulating the material's transport characteristics by means of the nonequilibrium Green's function method.Citation
Huang C-S, Murat A, Babar V, Montes E, Schwingenschlögl U (2018) Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene. The Journal of Physical Chemistry C 122: 14665–14670. Available: http://dx.doi.org/10.1021/acs.jpcc.8b03811.Sponsors
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.Publisher
American Chemical Society (ACS)Additional Links
https://pubs.acs.org/doi/10.1021/acs.jpcc.8b03811ae974a485f413a2113503eed53cd6c53
10.1021/acs.jpcc.8b03811