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方解石晶體結構及表面活性位點第一性原理

王杰 張覃 邱躍琴 李龍江 葉軍建 崔偉勇

王杰, 張覃, 邱躍琴, 李龍江, 葉軍建, 崔偉勇. 方解石晶體結構及表面活性位點第一性原理[J]. 工程科學學報, 2017, 39(4): 487-493. doi: 10.13374/j.issn2095-9389.2017.04.002
引用本文: 王杰, 張覃, 邱躍琴, 李龍江, 葉軍建, 崔偉勇. 方解石晶體結構及表面活性位點第一性原理[J]. 工程科學學報, 2017, 39(4): 487-493. doi: 10.13374/j.issn2095-9389.2017.04.002
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

方解石晶體結構及表面活性位點第一性原理

doi: 10.13374/j.issn2095-9389.2017.04.002
基金項目: 

貴州省科技廳科學技術基金資助項目(黔科合JZ[2014]2009號)

國家自然科學基金資助項目(51264005,51474078)

詳細信息
  • 中圖分類號: TD97

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

  • 摘要: 基于密度泛函理論的第一性原理,采用Materials Studio 6.1軟件的CASTEP模塊對方解石的晶體結構及與水分子及水分子簇的吸附作用進行了研究.結果表明,方解石在參與化學反應時O的活性最強,C和Ca次之;其次確定了最穩定解離面為{1014}切面,其Ca和O位點與單個水分子形成吸附,且與O位點吸附作用較強,H (H2O)-O (CaCO3)鍵與H (H2O)-O (H2O)鍵間形成氫鍵;{1014}切面水分子簇相互作用,水分子間及水分子與方解石表面均存在氫鍵作用,吸附發生在O位點和Ca位點,且主要發生在O位點.

     

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  • 收稿日期:  2016-07-02

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