DFT Calculation of NO Adsorption on Cr Doped Graphene

被引：4

作者：

He Junlong ^{[1
]}

Song Erhong ^{[2
]}

Wang Lianjun ^{[1
]}

Jiang Wan ^{[1
]}

机构：

[1] Donghua Univ, Coll Mat Sci & Engn, Shanghai 201620, Peoples R China

[2] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

来源：

JOURNAL OF INORGANIC MATERIALS | 2021年 / 36卷 / 10期

基金：

中国国家自然科学基金;

关键词：

density functional theory; graphene gas sensor; NO adsorption; transition metal; Cr doped graphene; GAS SENSORS; HIGH-SENSITIVITY; NANOFIBERS; REDUCTION; MOLECULES;

D O I：

10.15541/jim20210078

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Graphene has recently become one of the best candidates for ultrasensitive gas detector, due to its huge specific surface area and good conductivity of heat and electricity. In this study, a density functional theory (DFT) calculation is proposed to explore NO adsorption on graphene and Cr doped graphene. Compared with electronic structures of the two systems, it is found that the Cr substitution significantly enhances the adsorption behavior of NO molecules (adsorption energy being increased to - 1.58 eV), while more electrons transfer from the substrate to the adsorbate (0.143 e). Therefore, this Cr doped graphene is expected to be an excellent candidate for sensing NO gas.

引用

页码：1047 / 1052

页数：6

共 56 条

[1] A computational study of a chemical gas sensor utilizing Pd-rGO composite on SnO2 thin film for the detection of NOx
Akshya, S.
Juliet, A. Vimala
[J]. SCIENTIFIC REPORTS, 2021, 11 (01)
[2] 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
[3] The electronic properties of graphene
Castro Neto, A. H.
Guinea, F.
Peres, N. M. R.
Novoselov, K. S.
Geim, A. K.
[J]. REVIEWS OF MODERN PHYSICS, 2009, 81 (01) : 109 - 162
[4] Oxygen sensors made by monolayer graphene under room temperature
Chen, C. W.
Hung, S. C.
Yang, M. D.
Yeh, C. W.
Wu, C. H.
Chi, G. C.
Ren, F.
Pearton, S. J.
[J]. APPLIED PHYSICS LETTERS, 2011, 99 (24)
[5] Graphene-Based Gas Sensors with High Sensitivity and Minimal Sensor-to-Sensor Variation
Choi, Jae Hong
Lee, Junghyun
Byeon, Mirang
Hong, Tae Eun
Park, Hyesung
Lee, Chang Young
[J]. ACS APPLIED NANO MATERIALS, 2020, 3 (03) : 2257 - 2265
[6] Preparation and Gas Sensing Properties of SnO2/NiO Composite Semiconductor Nanofibers
Chu Yuxing
Liu Hairui
Yan Shuang
[J]. JOURNAL OF INORGANIC MATERIALS, 2021, 36 (09) : 950 - 958
[7] Continuous, Highly Flexible, and Transparent Graphene Films by Chemical Vapor Deposition for Organic Photovoltaics
De Arco, Lewis Gomez
Zhang, Yi
Schlenker, Cody W.
Ryu, Koungmin
Thompson, Mark E.
Zhou, Chongwu
[J]. ACS NANO, 2010, 4 (05) : 2865 - 2873
[8] Hardness conserving semilocal pseudopotentials
Delley, B
[J]. PHYSICAL REVIEW B, 2002, 66 (15): : 1 - 9
[9] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES
DELLEY, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) : 508 - 517
[10] From molecules to solids with the DMol3 approach
Delley, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) : 7756 - 7764

← 1 2 3 4 5 6 →