The first principles of the crystal structure and active sites of calcite

WANG Jie; ZHANG Qin; QIU Yue-qin; LI Long-jiang; YE Jun-jian; CUI Wei-yong

doi:10.13374/j.issn2095-9389.2017.04.002

Volume 39 Issue 4

Apr. 2017

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Article Navigation > Chinese Journal of Engineering > 2017 > 39(4): 487-493

WANG Jie, ZHANG Qin, QIU Yue-qin, LI Long-jiang, YE Jun-jian, CUI Wei-yong. The first principles of the crystal structure and active sites of calcite[J]. Chinese Journal of Engineering, 2017, 39(4): 487-493. doi: 10.13374/j.issn2095-9389.2017.04.002

Citation:

WANG Jie, ZHANG Qin, QIU Yue-qin, LI Long-jiang, YE Jun-jian, CUI Wei-yong. The first principles of the crystal structure and active sites of calcite[J]. Chinese Journal of Engineering, 2017, 39(4): 487-493. doi: 10.13374/j.issn2095-9389.2017.04.002

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The first principles of the crystal structure and active sites of calcite

doi: 10.13374/j.issn2095-9389.2017.04.002

WANG Jie^1,2,3,
ZHANG Qin^{1,2,3
,
,},
QIU Yue-qin^1,2,3,
LI Long-jiang^1,2,3,
YE Jun-jian^1,2,3,
CUI Wei-yong^1,2,3

1) Mining college, Guizhou University, Guiyang 550025, China
2) National & Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guiyang 550025, China
3) Guizhou Key Lab of Comprehensive Utilization of Non-metallic Mineral Resources, Guiyang 550025, China

Received Date: 2016-07-02

Abstract

Abstract

The calcite structure and the adsorption of water molecules as well as water molecule clusters on it were investigated using the CASTEP module, Materials Studio 6.1 based on the first principles of the density functional theory (DFT). Results indicate that the O site of calcite shows the highest activity in the reaction process, followed by the C and Ca sites; {1014} is the most stable cleavage plane, where the adsorption can occur between the water molecule and the Ca and O sites, and the O site shows a more stronger adsorption effect with the hydrogen bond formed through the H(H₂O)-O(CaCO₃) and H(H₂O) -O(H₂O) bonds. There are both hydrogen bonds between the water molecules, as well as the water molecules and calcite surface whose adsorption effects are mainly found to be the O site followed by the relative weaker Ca site.
- calcite,
- crystal structure,
- active sites,
- first principles

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References(20)

References

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