Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene

Chieh-Szu Huang; Altynbek Murat; Vasudeo Pandurang Babar; Enrique Montes Muñoz; Udo Schwingenschlögl

doi:10.1021/acs.jpcc.8b03811

Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene

Chieh-Szu Huang, Altynbek Murat, Vasudeo Pandurang Babar, Enrique Montes Muñoz, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

78 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	14665-14670
Number of pages	6
Journal	The Journal of Physical Chemistry C
Volume	122
Issue number	26
DOIs	https://doi.org/10.1021/acs.jpcc.8b03811
State	Published - Jun 15 2018

Bibliographical note

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.

Access to Document

10.1021/acs.jpcc.8b03811

Cite this

@article{4919fa1aa0b143e1a32d3a9d5e4b0d2e,

title = "Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene",

abstract = "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.",

author = "Chieh-Szu Huang and Altynbek Murat and Babar, {Vasudeo Pandurang} and {Montes Mu{\~n}oz}, Enrique and Udo Schwingenschl{\"o}gl",

note = "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.",

year = "2018",

month = jun,

day = "15",

doi = "10.1021/acs.jpcc.8b03811",

language = "English (US)",

volume = "122",

pages = "14665--14670",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "26",

}

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

SN - 1932-7447

VL - 122

SP - 14665

EP - 14670

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 26

ER -

Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene

Abstract

Bibliographical note

Access to Document

Other files and links

Fingerprint

Cite this