CO/CO2 adsorption and sensing on borophene

被引：11

作者：

Arefi, Vali ^{[1
]}

Horri, Ashkan ^{[1
]}

Tavakoli, Mohammad Bagher ^{[1
]}

机构：

[1] Islamic Azad Univ, Arak Branch, Dept Elect Engn, Arak, Iran

来源：

SN APPLIED SCIENCES | 2020年 / 2卷 / 07期

关键词：

Borophene; CO/CO2; adsorption; Density functional theory; I-V; Sensor; ANODE MATERIAL; GRAPHENE; STORAGE; DFT;

D O I：

10.1007/s42452-020-3114-4

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

In this paper, the absorption of CO and CO2 molecules on the two-dimensional structure of borophene has been investigated. Theoretical calculations based on density functional theory shows that the absorption energy of CO and CO2 molecules on borophene are much higher than that of graphene. Also, by lithium decorated borophene, the absorption energy is increased. So, it can be used as a toxic sensor of CO and CO2 gases. The monolayer borophene and borophene decorated with lithium is still conductive after absorption of CO and CO2 molecules. Furthermore, the I-V characteristics based on the non-equilibrium Green's function calculations shows that currently, the limited effect occurs beyond 1.4V and 2 V for the absorption of CO and CO2 molecules, respectively. Based on our findings, pure borophene can be used as the detector of CO and CO2 gas molecules, and decorated borophene with lithium can be used as an absorbent of these toxic gases from the environment.

引用

页数：10

共 31 条

[1] Nonlinear Electronic Transport Behavior of Y-Graphyne Nanotubes
Ahmadi, Aidin
Jafari, Homayoun
Rajipour, Mehdi
Fattahi, Rasoul
Faghihnasiri, Mahdi
[J]. IEEE TRANSACTIONS ON ELECTRON DEVICES, 2019, 66 (03) : 1584 - 1590
[2] Structural and elastic properties of carbon nanotubes containing Fe atoms using first principles
Ansari, R.
Malakpour, S.
Faghihnasiri, M.
Ajori, S.
[J]. SUPERLATTICES AND MICROSTRUCTURES, 2013, 64 : 220 - 226
[3] Enhancement of CO detection in Al doped graphene
Ao, Z. M.
Yang, J.
Li, S.
Jiang, Q.
[J]. CHEMICAL PHYSICS LETTERS, 2008, 461 (4-6) : 276 - 279
[4] Density functional theory study of carbon monoxide adsorption on the inside and outside of the armchair single-walled carbon nanotubes
Azizi, K.
Hashemianzadeh, S. Majid
Bahramifar, Sh.
[J]. CURRENT APPLIED PHYSICS, 2011, 11 (03) : 776 - 782
[5] Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene
Faghihnasiri, Mahdi
Jafari, Homayoun
Ramazani, Ali
Shabani, Mostafa
Estalaki, Sina Malakpour
Larson, Ronald G.
[J]. JOURNAL OF APPLIED PHYSICS, 2019, 125 (14)
[6] The temperature effect on mechanical properties of silicon carbide sheet based on density functional treatment
Faghihnasiri, Mahdi
Rezvani, Mahyar
Shabani, Mostafa
Firouzian, Amir Hossein
[J]. SOLID STATE COMMUNICATIONS, 2016, 227 : 40 - 44
[7] Accurate description of van der Waals complexes by density functional theory including empirical corrections
Grimme, S
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (12) : 1463 - 1473
[8] Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Grimme, Stefan
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) : 1787 - 1799
[9] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Grimme, Stefan
Antony, Jens
Ehrlich, Stephan
Krieg, Helge
[J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)
[10] Theoretical Predictions on Li-Decorated Borophenes as Promising Hydrogen Storage Materials
Ji, Yujin
Dong, Huilong
Li, Youyong
[J]. CHEMISTRYSELECT, 2017, 2 (31): : 10304 - 10309

← 1 2 3 4 →