CO2 adsorption on calcium oxide: An atomic-scale simulation study

被引:42
|
作者
Besson, R. [1 ]
Vargas, M. Rocha [2 ,3 ]
Favergeon, L. [2 ]
机构
[1] Univ Sci & Technol Lille, Unite Mat & Transformat, CNRS UMR 8207, F-59655 Villeneuve Dascq, France
[2] Ecole Natl Super Mines, Lab Proc Milieux Granulaires, CNRS FRE 3312, Ctr SPIN, F-42023 St Etienne, France
[3] Inst Super Tecn, Dept Engn Quim, P-1049001 Lisbon, Portugal
关键词
Density functional calculations; Carbon dioxide adsorption; Thermodynamic modelling; DECOMPOSITION; CALCINATION; LIMESTONE; MINERALS; CAPTURE; CACO3; MODEL;
D O I
10.1016/j.susc.2011.11.016
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
We present a detailed study of CO2 adsorption on CaO, by means of atomic-scale simulations relying on Density Functional Theory. Combining ab initio thermodynamics of the CO2 gas phase and a thorough analysis of its interaction with the oxide, we build an orientation-sensitive adsorption model, which demonstrates that low coverage by the gas is expected in a wide range of working conditions, including the domain of stability of CaCO3 calcite. Investigation of the interactions between the adsorbed molecules reinforces this conclusion. Our work thus provides a strong hint that calcite nucleation should occur by a localised mechanism, discarding the possibility of collective surface transformation. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码:490 / 495
页数:6
相关论文
共 50 条
  • [21] CO2 Adsorption on Porous Materials: Experimental and Simulation Study
    Hu, Jun
    Liu, Honglai
    ADVANCES IN CO2 CONVERSION AND UTILIZATION, 2010, 1056 : 209 - 232
  • [22] Atomic-scale study of the Co induced dendrite formation on Pt(111)
    Lundgren, E.
    Stanka, B.
    Koprolin, W.
    Schmid, M.
    Varga, P.
    Surface Science, 1999, 423 (02): : 357 - 363
  • [23] An atomic-scale study of the Co induced dendrite formation on Pt(111)
    Lundgren, E
    Stanka, B
    Koprolin, W
    Schmid, M
    Varga, P
    SURFACE SCIENCE, 1999, 423 (2-3) : 357 - 363
  • [24] Leveraging Atomic-Scale Synergy for Selective CO2 Electrocatalysis to CO over CuNi Dual-Atom Catalysts
    Chen, Bin
    Shi, Dehuan
    Deng, Renxia
    Xu, Xin
    Liu, Wenxia
    Wei, Yang
    Liu, Zheyuan
    Zhong, Shenghong
    Huang, Jianfeng
    Yu, Yan
    ACS CATALYSIS, 2024, 14 (21): : 16224 - 16233
  • [25] Experimental and molecular simulation study of CO2 adsorption in ZIF-8: Atomic heat contributions and mechanism
    Klomkliang, Nikom
    Threerattanakulpron, Nattanon
    Wongsombat, Wikanda
    Phadungbut, Poomiwat
    Chaemchuen, Somboon
    Supasitmongkol, Somsak
    Serafin, Jaroslaw
    Diaz, Luis F. Herrera
    JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 2025, 145 : 831 - 841
  • [26] Atomic-Scale Tunable Flexoelectric Couplings in Oxide Multiferroics
    Geng, Wanrong
    Wang, Yujia
    Tang, Yunlong
    Zhu, Yinlian
    Wu, Bo
    Yang, Lixin
    Feng, Yanpeng
    Zou, Minjie
    Ma, Xiuliang
    NANO LETTERS, 2021, 21 (22) : 9601 - 9608
  • [27] In situ atomic-scale observation of inhomogeneous oxide reduction
    Chen, Xiaobo
    Wu, Dongxiang
    Zou, Lianfeng
    Yin, Qiyue
    Zhang, Hanlei
    Zakharov, Dmitri N.
    Stach, Eric A.
    Zhou, Guangwen
    CHEMICAL COMMUNICATIONS, 2018, 54 (53) : 7342 - 7345
  • [28] Research on calcium oxide-based sorbents for adsorption of CO2 at high temperature
    He, Tao
    Cao, Bin
    Hu, Jun-Yin
    He, Jiu-Chang
    Mu, Xi
    Xu, Long
    Liu, Yan
    Ma, Xiao-Xun
    Huaxue Gongcheng/Chemical Engineering (China), 2007, 35 (12): : 8 - 11
  • [29] Atomic-scale modeling of crack branching in oxide glass
    Luo, Jian
    Deng, Binghui
    Vargheese, K. Deenamma
    Tandia, Adama
    DeMartino, Steven E.
    Mauro, John C.
    ACTA MATERIALIA, 2021, 216
  • [30] Spatially resolved atomic-scale friction: Theory and simulation
    Lee, Miru
    Vink, Richard L. C.
    Krueger, Matthias
    PHYSICAL REVIEW B, 2020, 101 (23)