DOI: 10.1016/j.jcou.2018.02.005
Scopus记录号: 2-s2.0-85042356416
论文题名: Adsorption behavior of CO2 on pristine and doped phosphorenes: A dispersion corrected DFT study
作者: Zhang H.-P. ; Du A. ; Shi Q.-B. ; Zhou Y. ; Zhang Y. ; Tang Y.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 24 起始页码: 463
结束页码: 470
语种: 英语
英文关键词: Adsorption
; CO2
; DFT
; Metallic doped phosphorene
; Nonmetallic doped phosphorene
Scopus关键词: Adsorption
; Carbon dioxide
; Density functional theory
; Doping (additives)
; Germanium
; Iron compounds
; Manganese
; Metals
; Molecules
; Nickel
; Platinum
; Selenium compounds
; Silver
; Adsorption behavior
; Adsorption energies
; Density difference
; Density functional theory methods
; Initial configuration
; Metallic doped phosphorene
; Nonmetallic doped phosphorene
; Partial density of state
; Chromium compounds
英文摘要: The density functional theory (DFT) method was used to study the adsorption of CO2 molecules on pristine and doped phosphorenes. Twenty dopants were considered during this study: Fe, Co, Ni, Ti, Cu, Au, Ag, Ca, Cr, Pd, Pt, V, Sr, Mn, B, C, N, O, Si, Ge, Se, and S. Two initial configurations of CO2 on the pristine and doped phosphorenes were also studied. The results for adsorption energy, isosurface of electron density difference, partial density of states, and charge transferring analysis indicated that pristine phosphorene had a very weak interaction with CO2. Some of transition metallic dopants, namely Fe, Co, Ti, Ni, Cr, and V, significantly improved the interactions between phosphorenes and CO2. Some other metallic dopants, however, namely Au, Ag, Pd, and Pt, and nonmetallic dopants, namely Ge, Si, Se, S, N, C, B, and O had negligible effect on the interactions between CO2 and phosphorene. Cr, Fe, Ti and V-doped phosphorenes had the potential to enhance CO2 adsorption with a particular CO2 configuration. The role of charge donor or acceptor changed between CO2 and (V- Cr-, Fe-, and Ti-) doped phosphorenes when the initial CO2 configuration changed. Thus, the use of transition metallic dopants was an effective way to enhance the interactions between CO2 and phosphorene. In particular, (V- Cr-, Fe-, and Ti-) doped phosphorenes showed the potential to sense or capture CO2 molecules. © 2018 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111946
Appears in Collections: 气候减缓与适应
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作者单位: State Key Laboratory of Environmental Friendly Energy Materials, Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China; School of Chemistry, Physics and Mechanical Engineering, Queensland University of TechnologyQueensland 4001, Australia; School of Environmental Science and Engineering, Tianjin University, Tianjin, 300350, China; Centre for NanoScale Science and Technology and College of Science and Engineering, Flinders UniversitySouth Australia 5042, Australia
Recommended Citation:
Zhang H.-P.,Du A.,Shi Q.-B.,et al. Adsorption behavior of CO2 on pristine and doped phosphorenes: A dispersion corrected DFT study[J]. Journal of CO2 Utilization,2018-01-01,24