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AIChE Journal
Volumn 58, Issue 8, 2012, Pages 2617-2620
Ionic transfer mechanism of COS reaction with CaO: Inert marker experiment and density functional theory (DFT) calculation
Author keywords

Calcium oxide; Calcium sulfide; Carbonyl sulfide; DFT calculation; Diffusion energy barrier; Inert marker method; Vacancy mechanism
Indexed keywords

EID: 84863566434     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.12770     Document Type: Article
Times cited : (7)
References (9)
  • 3
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B. 1996; 54: 11169-11186.
    • (1996) Phys Rev B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 4
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave Method
    • Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave Method. Phys Rev B. 1999; 59: 1758-1775.
    • (1999) Phys Rev B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 5
    • 23244460838 scopus 로고
    • Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation
    • Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJD, Fiolhais C. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B. 1992; 46: 6671-6687.
    • (1992) Phys Rev B , vol.46 , pp. 6671-6687
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.D.6    Fiolhais, C.7
  • 6
    • 0034513054 scopus 로고    scopus 로고
    • A Climbing image nudged elastic band method for finding saddle points and minimum energy paths
    • Henkelman G, Uberuaga BP, Jonsson H. A Climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys. 2000; 113: 9901-9904.
    • (2000) J Chem Phys , vol.113 , pp. 9901-9904
    • Henkelman, G.1    Uberuaga, B.P.2    Jonsson, H.3
  • 7
    • 79955917323 scopus 로고    scopus 로고
    • Experimental Study of HCl capture using CaO sorbents: Activation, deactivation, reactivation, and ionic transfer mechanism
    • Sun Z, Yu FC, Li F, Li S, Fan LS. Experimental Study of HCl capture using CaO sorbents: Activation, deactivation, reactivation, and ionic transfer mechanism. Ind Eng Chem Res. 2011; 50: 6034-6043.
    • (2011) Ind Eng Chem Res , vol.50 , pp. 6034-6043
    • Sun, Z.1    Yu, F.C.2    Li, F.3    Li, S.4    Fan, L.S.5
  • 8
    • 79952435405 scopus 로고    scopus 로고
    • Ionic diffusion in the oxidation of iron - effect of support and its implications to chemical looping applications
    • Li F, Sun Z, Luo S, Fan LS. Ionic diffusion in the oxidation of iron - effect of support and its implications to chemical looping applications. Energy Environ Sci. 2011; 4: 876-880.
    • (2011) Energy Environ Sci , vol.4 , pp. 876-880
    • Li, F.1    Sun, Z.2    Luo, S.3    Fan, L.S.4
  • 9
    • 0024108224 scopus 로고
    • Study of point defects in alkaline-earth sulfides
    • Pandey R, Kunz AB, Vail JM. Study of point defects in alkaline-earth sulfides. J Mater Res. 1988; 3: 1362-1366.
    • (1988) J Mater Res , vol.3 , pp. 1362-1366
    • Pandey, R.1    Kunz, A.B.2    Vail, J.M.3

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.