Gas adsorption on MoS2 monolayer from first-principles calculations

被引：375

作者：

Zhao, Shijun ^{[1
,2
]}

Xue, Jianming ^{[1
,2
]}

Kang, Wei ^{[2
]}

机构：

[1] Peking Univ, Sch Phys, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China

[2] Peking Univ, Ctr Appl Phys & Technol, HEDPS, Beijing 100871, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 595卷

关键词：

GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; DENSITY;

D O I：

10.1016/j.cplett.2014.01.043

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations within density functional theory have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO, NO2, CH4, H2O, N-2, O-2 and SO2 on MoS2 monolayer in order to fully exploit gas sensing capabilities of MoS2. By including van der Waals interactions between gas molecules and MoS2, we find that only NO and NO2 can bind strongly to MoS2 sheet compared to other gas molecules, in line with experimental observations. The charge transfer and variation of electronic structures are discussed in view of the density of states and molecular orbitals of gas molecules. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：35 / 42

页数：8

共 43 条

[1] Functionalization of Single-Layer MoS2 Honeycomb Structures [J].

Ataca, C. ;

Ciraci, S. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (27) :13303-13311

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals [J].

Carrasco, Javier ;

Santra, Biswajit ;

Klimes, Jiri ;

Michaelides, Angelos .

PHYSICAL REVIEW LETTERS, 2011, 106 (02)

[4] Model oxide supported MoS2 HDS catalysts: structure and surface properties [J].

Cesano, Federico ;

Bertarione, Serena ;

Piovano, Andrea ;

Agostini, Giovanni ;

Rahman, Mohammed Mastabur ;

Groppo, Elena ;

Bonino, Francesca ;

Scarano, Domenica ;

Lamberti, Carlo ;

Bordiga, Silvia ;

Montanari, Luciano ;

Bonoldi, Lucia ;

Millini, Roberto ;

Zecchina, Adriano .

CATALYSIS SCIENCE & TECHNOLOGY, 2011, 1 (01) :123-136

[5]

Ci L, 2010, NAT MATER, V9, P430, DOI [10.1038/nmat2711, 10.1038/NMAT2711]

[6] Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials [J].

Coleman, Jonathan N. ;

Lotya, Mustafa ;

O'Neill, Arlene ;

Bergin, Shane D. ;

King, Paul J. ;

Khan, Umar ;

Young, Karen ;

Gaucher, Alexandre ;

De, Sukanta ;

Smith, Ronan J. ;

Shvets, Igor V. ;

Arora, Sunil K. ;

Stanton, George ;

Kim, Hye-Young ;

Lee, Kangho ;

Kim, Gyu Tae ;

Duesberg, Georg S. ;

Hallam, Toby ;

Boland, John J. ;

Wang, Jing Jing ;

Donegan, John F. ;

Grunlan, Jaime C. ;

Moriarty, Gregory ;

Shmeliov, Aleksey ;

Nicholls, Rebecca J. ;

Perkins, James M. ;

Grieveson, Eleanor M. ;

Theuwissen, Koenraad ;

McComb, David W. ;

Nellist, Peter D. ;

Nicolosi, Valeria .

SCIENCE, 2011, 331 (6017) :568-571

[7] Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study [J].

Dai, Jiayu ;

Yuan, Jianmin ;

Giannozzi, Paolo .

APPLIED PHYSICS LETTERS, 2009, 95 (23)

[8] Structures of exfoliated single layers of WS2, MoS2, and MoSe2 in aqueous suspension -: art. no. 125407 [J].

Gordon, RA ;

Yang, D ;

Crozier, ED ;

Jiang, DT ;

Frindt, RF .

PHYSICAL REVIEW B, 2002, 65 (12) :1254071-1254079

[9] Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].

Grimme, Stefan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799

[10] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].

Grimme, Stefan ;

Antony, Jens ;

Ehrlich, Stephan ;

Krieg, Helge .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

← 1 2 3 4 5 →