First-principle calculations of interaction of O2 with pyrite, marcasite and pyrrhotite surfaces

被引：17
|
作者：
Zhao, Cui-hua [1 ]
Chen, Jian-hua [2 ]
Li, Yu-qiong [2 ]
Chen, Ye [2 ]
Li, Wei-zhou [1 ]
机构：
[1] Guangxi Univ, Coll Mat Sci & Engn, Nanning 530004, Peoples R China
[2] Guangxi Univ, Guangxi Coll & Univ Key Lab Minerals Engn, Nanning 530004, Peoples R China
来源：
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA | 2016年 / 26卷 / 02期
基金：
中国国家自然科学基金;
关键词：
iron sulfide; O-2; adsorption; surface oxidation; first-principle; ELECTRONIC-STRUCTURE; MINERAL FLOTATION; OXIDATION; DISSOLUTION; ENERGY; RATES; IRON;
D O I：
10.1016/S1003-6326(16)64141-9
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The interaction of O-2 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 O-2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O-2 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 O-2 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.
引用
收藏
页码：519 / 526
页数：8
相关论文
共 50 条
  • [1] The interaction of cyanide with pyrite, marcasite and pyrrhotite
    Zhao, Cuihua
    Huang, Dewei
    Chen, Jianhua
    Li, Yuqiong
    Chen, Ye
    Li, Weizhou
    [J]. MINERALS ENGINEERING, 2016, 95 : 131 - 137
  • [2] A first-principle study of the effect of vacancy defects and impurities on the adsorption of O2 on sphalerite surfaces
    Chen, Jianhua
    Chen, Ye
    [J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2010, 363 (1-3) : 56 - 63
  • [3] DFT study of interactions between calcium hydroxyl ions and pyrite, marcasite, pyrrhotite surfaces
    Zhao, Cuihua
    Chen, Jianhua
    Li, Yuqiong
    Huang, De Wei
    Li, Weizhou
    [J]. APPLIED SURFACE SCIENCE, 2015, 355 : 577 - 581
  • [4] First-principle investigation of O2 adsorption on the NiTi alloy (110) surface
    Hua, YJ
    Liu, X
    Meng, CG
    Yang, DZ
    [J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2004, 20 (02) : 182 - 185
  • [5] First-Principle Investigation of O2 Adsorption on the NiTi Alloy (110) Surface
    Yingjie HUA
    [J]. Journal of Materials Science & Technology, 2004, (02) : 182 - 185
  • [6] First-Principle Calculations of Large Fullerenes
    Calaminici, Patrizia
    Geudtner, Gerald
    Koester, Andreas M.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (01) : 29 - 32
  • [7] First-principle calculations of the exchange interaction characteristics for multilayer magnetic structures
    Mamonova, Marina
    Prudnikov, Vladimir
    [J]. MOSCOW INTERNATIONAL SYMPOSIUM ON MAGNETISM (MISM 2017), 2018, 185
  • [8] The interaction of H2O, O2 and H2O + O2 molecules with g-C3N4 surface:A first-principle study
    Zhou, Xi
    Zhao, Cuihua
    Chen, Cuiting
    Chen, Jianhua
    Chen, Xing
    [J]. DIAMOND AND RELATED MATERIALS, 2022, 125
  • [9] The interaction of pyrite {100} surfaces with O2 and H2O:: Fundamental oxidation mechanisms
    Rosso, KM
    Becker, U
    Hochella, MF
    [J]. AMERICAN MINERALOGIST, 1999, 84 (10) : 1549 - 1561
  • [10] First-Principle Study of the Adsorption and Dissociation of O2 on Pt(111) in Acidic Media
    Ou, Lihui
    Yang, Fan
    Liu, Yuwen
    Chen, Shengli
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (48): : 20657 - 20665
12345