期刊
SOLID STATE COMMUNICATIONS
卷 313, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2020.113892
关键词
Calcite; Adsorption; H2O molecules; First-principles calculations
资金
- National Natural Science Foundation of China [41702317, 51574296]
Calcite is the most important component of limestone, an essential building material. When adsorbing water, the strength of calcite decreases, resulting in safety problems. Density functional theory (DFT) is widely used to elucidate the adsorption mechanisms of calcite surface at a molecular level. The adsorption structures and en- ergies of H2O on calcite (104) surface were studied systematically for a wide coverage from 0 to 1.0 monolayers. The results show that a hollow site on calcite (104) surface is the most favorable when adsorbing H2O with an energy of 0.89 eV, followed by 0.71 eV at the bridge site and 0.64 eV at the top site, i.e., water molecules are easily adsorbed on calcite surface. Besides, the changes in the atomic structure, density of electronic states, and charge distribution of H2O/calcite (104) system before and after adsorption are discussed in detail for different coverages.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据