Strong and weak adsorption of CO2 on PuO2 (110) surfaces from first principles calculations

被引：27
作者：
Yu, H. L. [1 ,2 ]
Deng, X. D. [2 ]
Li, G. [1 ]
Lai, X. C. [1 ]
Meng, D. Q. [1 ]
机构：
[1] Sci & Technol Surface Phys & Chem Lab, Mianyang 621907, Peoples R China
[2] Tsinghua Univ, Dept Engn Phys, Beijing 100084, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2014年 / 316卷
关键词：
PuO2 (110) surface; CO2; Physisorption; Chemisorption; First principles study; STRUCTURAL STABILITY; URANIUM; DIOXIDE; SPECTRA; NICKEL;
D O I：
10.1016/j.apsusc.2014.08.064
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：
The CO2 adsorption on plutonium dioxide (PuO2) (1 1 0) surface was studied using projector-augmented wave (PAW) method based on density-functional theory corrected for onsite Coulombic interactions (GGA + U). It is found that CO2 has several different adsorption features on PuO2 (1 1 0) surface. Both weak and strong adsorptions exist between CO2 and the PuO2 (1 1 0) surface. Further investigation of partial density of states (PDOS) and charge density difference on two typical absorption sites reveal that electrostatic interactions were involved in the weak interactions, while covalent bonding was developed in the strong adsorptions. (C) 2014 Elsevier B. V. All rights reserved.
引用
收藏
页码：625 / 631
页数：7
相关论文
共 33 条
  • [1] Cooperativity among defect sites in AO2+x and A4O9 (A=U,Np,Pu): Density functional calculations
    Andersson, D. A.
    Lezama, J.
    Uberuaga, B. P.
    Deo, C.
    Conradson, S. D.
    [J]. PHYSICAL REVIEW B, 2009, 79 (02)
  • [2] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [3] Boettger C.E., 2002, INT J QUANTUM CHEM, V90
  • [4] ADSORPTION OF CARBON-DIOXIDE ON URANIUM AND PLUTONIUM OXIDES
    COLMENARES, CA
    TERADA, K
    [J]. JOURNAL OF NUCLEAR MATERIALS, 1975, 58 (03) : 336 - 356
  • [5] Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides
    Dudarev, SL
    Castell, MR
    Botton, GA
    Savrasov, SY
    Muggelberg, C
    Briggs, GAD
    Sutton, AP
    Goddard, DT
    [J]. MICRON, 2000, 31 (04) : 363 - 372
  • [6] Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide
    Dudarev, SL
    Manh, DN
    Sutton, AP
    [J]. PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1997, 75 (05): : 613 - 628
  • [7] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
    Dudarev, SL
    Botton, GA
    Savrasov, SY
    Humphreys, CJ
    Sutton, AP
    [J]. PHYSICAL REVIEW B, 1998, 57 (03) : 1505 - 1509
  • [8] Surface chemistry of carbon dioxide
    Freund, HJ
    Roberts, MW
    [J]. SURFACE SCIENCE REPORTS, 1996, 25 (08) : 225 - 273
  • [9] Haschke J.M., 2000, LOS ALAMOS SCI, V26, P252
  • [10] Reaction of plutonium dioxide with water:: Formation and properties of PuO2+x
    Haschke, JM
    Allen, TH
    Morales, LA
    [J]. SCIENCE, 2000, 287 (5451) : 285 - 287
1234