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

Chieh Szu Huang; Altynbek Murat; Vasudeo Babar; Enrique Montes; 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 Babar, Enrique Montes, Udo Schwingenschlögl^*

^*Corresponding author for this work

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

103 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: NH₃, NO, NO₂, 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	JOURNAL OF PHYSICAL CHEMISTRY C
Volume	122
Issue number	26
DOIs	https://doi.org/10.1021/acs.jpcc.8b03811
State	Published - Jul 5 2018

Bibliographical note

Publisher Copyright:
© Copyright 2018 American Chemical Society.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Surfaces, Coatings and Films
Physical and Theoretical Chemistry

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: NH3, NO, NO2, 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 = "Huang, {Chieh Szu} and Altynbek Murat and Vasudeo Babar and Enrique Montes and Udo Schwingenschl{\"o}gl",

year = "2018",

month = jul,

day = "5",

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

language = "English (US)",

volume = "122",

pages = "14665--14670",

journal = "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

AU - Montes, Enrique

AU - Schwingenschlögl, Udo

PY - 2018/7/5

Y1 - 2018/7/5

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: NH3, NO, NO2, 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: NH3, NO, NO2, 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://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 - JOURNAL OF PHYSICAL CHEMISTRY C

JF - JOURNAL OF PHYSICAL CHEMISTRY C

IS - 26

ER -