Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

您目前所在的位置:首页 - 期刊简介 - 详细页面

中国有色金属学报(英文版)

Transactions of Nonferrous Metals Society of China

Vol. 26    No. 2    February 2016

[PDF Download]    [Flash Online]

    

First-principle calculations of interaction of O2 with pyrite, marcasite and pyrrhotite surfaces
Cui-hua ZHAO1, Jian-hua CHEN2, Yu-qiong LI2, Ye CHEN2, Wei-zhou LI1

1. College of Materials Science and Engineering, Guangxi University, Nanning 530004, China;
2. Guangxi Colleges and University Key Laboratory of Minerals Engineering,
Guangxi University, Nanning 530004, China

Abstract:The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy of O2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O2 molecules adsorbed on pyrite, marcasite and pyrrhotite surfaces are all dissociated. The oxygen atoms and surface atoms of pyrite, marcasite and pyrrhotite surfaces have different bonding structures. Due to more atoms on pyrrhotite and marcasite surfaces interaction with oxygen atoms, the adsorption energies of O2 on pyrrhotite and marcasite surfaces are larger than that on pyrite surface. Larger values of Mulliken populations for O-Fe bond of pyrrhotite surface result in relative larger adsorption energy compared with that on marcasite surface.

 

Key words: iron sulfide; O2 adsorption; surface oxidation; first-principle

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

主管:中国科学技术协会 主办:中国有色金属学会 承办:中南大学
湘ICP备09001153号 版权所有:《中国有色金属学报》编辑部
------------------------------------------------------------------------------------------
地 址:湖南省长沙市岳麓山中南大学内 邮编:410083
电 话:0731-88876765,88877197,88830410   传真:0731-88877197   电子邮箱:f-ysxb@mail.csu.edu.cn