DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule

被引：0

作者：

陈建华 ^{[1
,2
]}

龙贤灏 ^{[1
]}

赵翠华 ^{[3
]}

康端 ^{[2
]}

郭进 ^{[4
]}

机构：

[1] College of Chemistry and Chemical Engineering, Guangxi University

[2] College of Resources and Metallurgy, Guangxi University

[3] College of Materials Science and Technology, Guangxi University

[4] College of Physics Science and Technology, Guangxi University

来源：

Journal of Central South University | 2014年 / 21卷 / 10期

基金：

中国国家自然科学基金;

关键词：

sulfide minerals surfaces; H2O molecule; relaxation; electronic properties; density-functional theory(DFT) calculation;

D O I：

暂无

中图分类号：

O641 [结构化学]; TD923 [浮游选矿];

学科分类号：

070304 ; 081704 ; 081902 ;

摘要：

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

引用

页码：3945 / 3954

页数：10

共 50 条

[1] DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule
Chen Jian-hua
Long Xian-hao
Zhao Cui-hua
Kang Duan
Guo Jin
JOURNAL OF CENTRAL SOUTH UNIVERSITY, 2014, 21 (10) : 3945 - 3954
[2] DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule
Jian-hua Chen
Xian-hao Long
Cui-hua Zhao
Duan Kang
Jin Guo
Journal of Central South University, 2014, 21 : 3945 - 3954
[3] Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting
Senn, Florian
Helm, Lothar
Borel, Alain
Daul, Claude A.
COMPTES RENDUS CHIMIE, 2012, 15 (2-3) : 250 - 254
[4] FORCE-FIELD CALCULATION OF H2O MOLECULE ENERGICS FROM ROTATIONAL STRUCTURE
STARIKOV, VI
TASHKUN, SA
IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII FIZIKA, 1988, 31 (10): : 29 - 33
[5] Adsorption and decomposition of H2O on cobalt surfaces: A DFT study
Ma, F. F.
Ma, S. H.
Jiao, Z. Y.
Dai, X. Q.
APPLIED SURFACE SCIENCE, 2016, 384 : 10 - 17
[6] CALCULATION OF ROTATIONAL ENERGY HAMILTONIAN MATRIX FOR A H2O MOLECULE
GAYEV, PI
MAKUSHKIN, YS
TOLMACHOV, VI
IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII FIZIKA, 1978, (01): : 124 - 126
[7] A calculation of the vibration frequencies and other constants of the H2O molecule
Van Vleck, JH
Cross, PC
JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (06): : 357 - 361
[8] A DFT study of the adsorption of O2 and H2O on Al(111) surfaces
Wei, Xin
Dong, Chaofang
Chen, Zhanghua
Xiao, Kui
Li, Xiaogang
RSC ADVANCES, 2016, 6 (61) : 56303 - 56312
[9] The dynamics of H2O in minerals
Winkler, B
PHYSICS AND CHEMISTRY OF MINERALS, 1996, 23 (4-5) : 310 - 318
[10] Electronic structure of the molecule-based magnet CuPM(NO3)2(H2O)2
Doll, K.
Wolter, A. U. B.
Klauss, H.-H.
PHYSICAL REVIEW B, 2007, 75 (18):

← 1 2 3 4 5 →