Ionic transfer mechanism of COS reaction with CaO: Inert marker experiment and density functional theory (DFT) calculation

被引：8
|
作者：
Sun, Zhenchao [1 ]
Luo, Siwei [1 ]
Fan, Liang-Shih [1 ]
机构：
[1] Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, Columbus, OH 43210 USA
来源：
AICHE JOURNAL | 2012年 / 58卷 / 08期
关键词：
calcium oxide; carbonyl sulfide; calcium sulfide; inert marker method; diffusion energy barrier; DFT calculation; vacancy mechanism;
D O I：
10.1002/aic.12770
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
引用
收藏
页码：2617 / 2620
页数：4
相关论文
共 50 条
  • [1] Hydrogen transfer effect and reaction mechanism for catalytic hydrolysis of HCN in ionic liquids: A density functional theory study
    Song, Xin
    Ning, Ping
    Li, Kai
    Sun, Xin
    Wang, Chi
    Sun, Lina
    CHEMICAL ENGINEERING JOURNAL, 2018, 348 : 630 - 636
  • [2] Reinvestigation of photoinduced intramolecular charge transfer reaction in p-Dimethylaminobenzaldehyde by spectroscopic method and Density Functional Theory (DFT) calculation
    Samanta, Anuva
    Paul, Bijan Kumar
    Guchhait, Nikhil
    JOURNAL OF LUMINESCENCE, 2012, 132 (02) : 517 - 525
  • [3] Synthesis and Density Functional Theory (DFT) Calculation of Haptens for PAHs
    Liu Yuan-Yuan
    Lv Kun-Zhi
    Li Yi
    Nan Qiu-Li
    Xu Jin-Yuan
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 38 (02) : 171 - 186
  • [4] Synthesis and Density Functional Theory(DFT) Calculation of Haptens for PAHs
    刘媛媛
    吕坤志
    李壹
    南秋利
    许金媛
    Chinese Journal of Structural Chemistry, 2019, 38 (02) : 171 - 186
  • [5] Density functional theory study on the thermodynamics and mechanism of carbon dioxide capture by CaO and CaO regeneration
    Sun, Ze
    Wang, Jia
    Du, Wei
    Lu, Guimin
    Li, Ping
    Song, Xingfu
    Yu, Jianguo
    RSC ADVANCES, 2016, 6 (45) : 39460 - 39468
  • [6] The Malaprade reaction mechanism for ethylene glycol oxidation by periodic acid based on density functional theory (DFT)
    Kolodziejczyk, Agata
    Blaziak, Mikolaj
    Podgorniak, Kinga
    Jezierska, Aneta
    Blaziak, Kacper
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (32) : 21448 - 21455
  • [7] A density functional theory (DFT) study on the reaction of ozone with ethylene radicals
    Wang, YC
    Dai, GL
    Geng, ZY
    Lü, LL
    Wang, DM
    ACTA PHYSICO-CHIMICA SINICA, 2004, 20 (09) : 1071 - 1077
  • [8] Explore the reaction mechanism of the Maillard reaction: a density functional theory study
    Ge-Rui Ren
    Li-Jiang Zhao
    Qiang Sun
    Hu-Jun Xie
    Qun-Fang Lei
    Wen-Jun Fang
    Journal of Molecular Modeling, 2015, 21
  • [9] Explore the reaction mechanism of the Maillard reaction: a density functional theory study
    Ren, Ge-Rui
    Zhao, Li-Jiang
    Sun, Qiang
    Xie, Hu-Jun
    Lei, Qun-Fang
    Fang, Wen-Jun
    JOURNAL OF MOLECULAR MODELING, 2015, 21 (05) : 1 - 17
  • [10] DENSITY FUNCTIONAL THEORY (DFT) STUDY ON THE REACTION MECHANISM OF IN-SITU NO REDUCTION IN HYDROGEN RICH BLAST FURNACE
    Huang, J. K.
    Li, X.
    Hong, S. X.
    Gu, T. J.
    Huang, Y. B.
    Wang, H. R.
    METALURGIJA, 2024, 63 (02): : 155 - 157
12345