TY - JOUR
T1 - Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene
AU - Huang, Chieh-Szu
AU - Murat, Altynbek
AU - Babar, Vasudeo Pandurang
AU - Montes Muñoz, Enrique
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.
PY - 2018/6/15
Y1 - 2018/6/15
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/630501
UR - https://pubs.acs.org/doi/10.1021/acs.jpcc.8b03811
UR - http://www.scopus.com/inward/record.url?scp=85049597239&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.8b03811
DO - 10.1021/acs.jpcc.8b03811
M3 - Article
AN - SCOPUS:85049597239
VL - 122
SP - 14665
EP - 14670
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 26
ER -