工程科学学报2017，Vol.39Issue(4)：487-493,7.DOI:10.13374/j.issn2095-9389.2017.04.002
方解石晶体结构及表面活性位点第一性原理
The first principles of the crystal structure and active sites of calcite
摘要
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;{101-4} 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.关键词
方解石/晶体结构/活性位点/第一性原理Key words
calcite/crystal structure/active sites/first principles分类
矿业与冶金引用本文复制引用
王杰,张覃,邱跃琴,李龙江,叶军建,崔伟勇..方解石晶体结构及表面活性位点第一性原理[J].工程科学学报,2017,39(4):487-493,7.基金项目
国家自然科学基金资助项目(51264005,51474078) （51264005,51474078）
贵州省科技厅科学技术基金资助项目(黔科合JZ[2014]2009号) （黔科合JZ[2014]2009号）
