基于第一性原理的石墨吸附一氧化碳倾向性研究

计算物理 ›› 2016, Vol. 33 ›› Issue (6): 737-742.

基于第一性原理的石墨吸附一氧化碳倾向性研究

何满潮¹, 胡祥星^1,2, 赵健¹

1. 中国矿业大学(北京) 深部岩土力学与地下工程国家重点实验室, 北京 100083;
2. 中国矿业大学(北京) 力学与建筑工程学院, 北京 100083

收稿日期:2015-09-03 修回日期:2016-02-26 出版日期:2016-11-25 发布日期:2016-11-25
通讯作者: 胡祥星(1991-),男,安徽安庆人,硕士研究生,E-mail:xwhyx0612@126.com
作者简介:何满潮(1956-),男,河南灵宝人,中国科学院院士,E-mail:hemanchao@263.net

First-Principles Study of Carbon Monoxide Adsorption Liability on Graphite(001)

HE Manchao¹, HU Xiangxing^1,2, ZHAO Jian¹

1. State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining ＆ Technology, Beijing 100083, China;
2. School of Mechanics ＆ Civil Engineering, China University of Mining and Technology, Beijing 100083, China

Received:2015-09-03 Revised:2016-02-26 Online:2016-11-25 Published:2016-11-25

摘要/Abstract

摘要： 利用基于量子力学的第一性原理计算方法，从微观角度研究煤层对一氧化碳气体的吸附机理.根据煤层的基本成分及结构特点，用结构类似的石墨模拟复杂的煤层，建立石墨吸附一氧化碳分子的模型，讨论石墨表面的三种高对称吸附位置，分别是顶位（top位）、桥位（bridge位）、洞位（hollow位）对一氧化碳分子的吸附.结果表明：当一氧化碳分子垂直于石墨表面，且碳原子端靠近碳层时，在石墨（001）表面的桥位（bridge位）有较强的吸附能.

关键词: 石墨, 吸附, 一氧化碳, 第一性原理

Abstract: Adsorption mechanism of coal seam and carbon monoxide gas is studied in microscopic view by using first-principles calculation methods based on quantum mechanics. Due to complexity of coal structure, graphite is used to take place of coal seam for simulation. A model of adsorption of carbon monoxide on graphite is established. Three typical sites with high symmetry on graphite surface are considered. They are top, bridge, and hollow adsorption sites. It shows that bridge site has the highest adsorption energy as carbon monoxide molecule is perpendicular to graphite(001) surface with carbon atom near graphite film.

Key words: graphite, carbon monoxide, absorption, first-principles

中图分类号:

TD752

何满潮, 胡祥星, 赵健. 基于第一性原理的石墨吸附一氧化碳倾向性研究[J]. 计算物理, 2016, 33(6): 737-742.

HE Manchao, HU Xiangxing, ZHAO Jian. First-Principles Study of Carbon Monoxide Adsorption Liability on Graphite(001)[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(6): 737-742.

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