自然科学版 英文版
自然科学版 英文版
自然科学版 英文版

您目前所在的位置:首页 - 期刊简介 - 详细页面

中南大学学报(自然科学版)

Journal of Central South University

第50卷    第5期    总第297期    2019年5月

[PDF全文下载]    [Flash在线阅读]

    

文章编号:1672-7207(2019)05-1252-11
乙酸在方解石表面吸附的密度泛函研究
柴汝宽1,刘月田1,杨莉2,辛晶1,徐万里1,马晶1

(1. 中国石油大学(北京) 油气资源与探测国家重点实验室,北京,102249;
2. 中海油研究总院 开发研究院,北京,100028
)

摘 要: 为了探究乙酸在方解石表面的吸附机理,利用密度泛函方法研究乙酸的反应活性特征及其在CaCO3(104)表面吸附过程中的电子转移以及化学键形成特征。研究结果表明:乙酸前线轨道主要分布于乙酸中重原子之上,其中O(1)原子为反应活性中心;乙酸在CaCO3(104)表面的最稳定吸附位处于穴位和短桥位之间即2个Ca原子之间;乙酸以解离态吸附,其中乙酸根趋向于以双齿桥键合模式吸附于CaCO3(104)表面,H(4)原子与CaCO3(104)表面O(3)原子形成羟基;乙酸与CaCO3(104)表面之间存在电子的转移和化学键的形成,其中Ca(1)—O(1)和Ca(2)—O(2)形成离子键,H(4)—O(3)形成共价键,H(4)—O(2)形成氢键。

 

关键字: 密度泛函理论;CaCO3(104)表面;乙酸;吸附机理

Density functional theory analysis of acetic acid adsorption on CaCO3(104) surface
CHAI Rukuan1, LIU Yuetian1, YANG Li2, XIN Jing1, XU Wanli1, MA Jing1

1. State key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum, Beijing 102249, China;
2. Development Research Department, China National Offshore Oil Corporation Research Institute, Beijing 100028, China

Abstract:To explore the adsorption mechanism of acetic acid on CaCO3(104) surface, the active sites of acetic acid, the electron transfer and chemical bond formation during the adsorption process were studied using density functional methods. The results show that the frontier orbital of acetic acid distributes over the heavy atom, in which O(1) atom is the reactive center. The most stable adsorption site is between hollow and short bridge sites, namely between two Ca atoms. The acetic acid is adsorbed in a dissociated state, in which the acetate tends to adsorb on the CaCO3(104) surface by a bridging bidentate mode and H(4) tends to form a hydroxyl groups with O(2) of CaCO3(104) surface. Meanwhile, there exist transfer of electrons and formation of chemical bonds between the acetic acid and the CaCO3(104) surface. Among them, Ca(1)—O(1) and Ca(2)—O(2) form ionic bond, H(4)—O(3) forms covalent bonds and H(4)—O(2) forms hydrogen bond.

 

Key words: density functional theory; CaCO3(104) surface; acetic acid; adsorption mechanism

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
版权所有:《中南大学学报(自然科学版、英文版)》编辑部
地 址:湖南省长沙市中南大学 邮编: 410083
电 话: 0731-88879765(中) 88836963(英) 传真: 0731-88877727
电子邮箱:zngdxb@csu.edu.cn 湘ICP备09001153号