DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S

Cui，Hongyuan1,2; Jiang，Jing3; Gao，Chenshan4; Dai，Fukang1,2; An，Jia1,2; Wen，Zhongquan1; Liu，Yufei1,2

2022-05-01

10.1016/j.apsusc.2022.152522

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

1873-5584

WSe monolayers have the great adsorption ability to some gases, especially for industrial waste gases. Density functional theory (DFT) has been used for detailed study of the high adsorption of NO, SO, CO, and HS using Cu-doped WSe monolayers, including density of states, charge density difference, and adsorption energy of the gas/substrate adsorption system, etc. Cu-doped WSe monolayers have shown better adsorption of gas molecules, compared with the pure WSe monolayer. And Cu-doped WSe has shown the chemical adsorption for SO and HS and physical adsorption for NO and CO. However, Cu-doped WSe monolayers have two statuses, as Cu-modified and Cu-embedded WSe monolayers. It was found that Cu with modifying effect to WSe monolayers played a more significant role for NO and SO adsorption, meanwhile, Cu with embedding effect to WSe monolayers played a more significant role for CO and HS adsorption, based on the calculating of the electron localization function. It was also proved that Cu-doped WSe can be used as the industrial waste gas sensors and adsorbents.

Cu-embedded Cu-modified DFT Gas molecule adsorption WSe2 monolayer

SCI ; EI

英语

其他

China Fundamental Research Funds for the Central Universities["2019CDQYGD020","2019CDCGGD304"] ; Chongqing Entrepreneurship and Innovation Support Program[CX201803] ; Chongqing Innovative Research Groups[CXQT20001]

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:000780387600004

ELSEVIER

20220411516333

Carbon dioxide ; Copper ; Density functional theory ; Gas adsorption ; Gases ; Molecules ; Nitrogen oxides ; Selenium compounds

Copper:544.1 ; Chemical Operations:802.3 ; Inorganic Compounds:804.2 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

MATERIALS SCIENCE

2-s2.0-85123233375

Scopus

1.Key Laboratory of Optoelectronic Technology & Systems (Chongqing University),Ministry of Education,Chongqing,400044,China
2.Centre for Intelligent Sensing Technology,College of Optoelectronic Engineering,Chongqing University,Chongqing,400044,China
3.Academy for Engineering & Technology,Fudan University,Shanghai,200433,China
4.School of Microelectronics,Southern University of Science and Technology,Shenzhen,518055,China

Cui，Hongyuan,Jiang，Jing,Gao，Chenshan,et al. DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S[J]. APPLIED SURFACE SCIENCE,2022,583.

Cui，Hongyuan.,Jiang，Jing.,Gao，Chenshan.,Dai，Fukang.,An，Jia.,...&Liu，Yufei.(2022).DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S.APPLIED SURFACE SCIENCE,583.

Cui，Hongyuan,et al."DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S".APPLIED SURFACE SCIENCE 583(2022).