Oxygen adsorption on pyrite (100) surface by density functional theory

被引：29

作者：

Sun, W ^{[1
]}

Hu, YH ^{[1
]}

Qiu, GZ ^{[1
]}

Qin, WQ ^{[1
]}

机构：

[1] Cent S Univ, Sch Resources Proc & Bioengn, Changsha 410083, Peoples R China

来源：

JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY | 2004年 / 11卷 / 04期

基金：

中国国家自然科学基金;

关键词：

density functional theory; FeS2 (100) surface; surface relaxation; oxygen adsorption; sulfide flotation;

D O I：

10.1007/s11771-004-0080-8

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

Pyrite (FeS2) bulk and (100) surface properties and the oxygen adsorption on the surface were studied by using density functional theory methods. The results show that in the formation of FeS2 (100) surface, there exists a process of electron transfer from Fe dangling bond to S dangling bond. In this situation, surface Fe and S atoms have more ionic properties. Both Fe2+ and S2- have high electrochemistry reduction activity, which is the base for oxygen adsorption. From the viewpoint of adsorption energy, the parallel form oxygen adsorption is in preference. The result also shows that the state of oxygen absorbed on FeS2 surface acts as peroxides rather than O-2.

引用

页码：385 / 390

页数：6

共 50 条

[21] Density functional theory calculations of adsorption of hydrogen on the (100) titanium hydride surface
Gryciuk, M
Górecki, J
POLISH JOURNAL OF CHEMISTRY, 2002, 76 (01) : 123 - 128
[22] Adsorption of methanol and atomic oxygen on the Pt(100) surface: a first-principles periodic density functional theory study
Moussounda, P. S.
Haroun, M. F.
Legare, P.
PHYSICA SCRIPTA, 2010, 81 (04)
[23] A density functional study of molecular oxygen adsorption and reaction barrier on Pu (100) surface
Huda, MN
Ray, AK
EUROPEAN PHYSICAL JOURNAL B, 2005, 43 (01): : 131 - 141
[24] A density functional study of molecular oxygen adsorption and reaction barrier on Pu (100) surface
M. N. Huda
A. K. Ray
The European Physical Journal B - Condensed Matter and Complex Systems, 2005, 43 : 131 - 141
[25] Atomic reconstruction and oxygen adsorption behavior of the pyrite (100) surface: a DFT study
Chen, Manjiao
Hu, Xinjun
Zhou, Xinjun
Li, Xiulan
Tian, Jianping
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (12) : 8826 - 8835
[26] A density functional theory study of SO2 adsorption on the Ni(100) surface
Li, Y
Hu, JM
Ding, KN
Chen, WK
Li, JQ
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 23 (10) : 1195 - 1200
[27] Nanosystem's density functional theory study of the chlorine adsorption on the Fe(100) surface
Saraireh, Sherin A.
Altarawneh, Mohammednoor
Tarawneh, Mouad A.
NANOTECHNOLOGY REVIEWS, 2021, 10 (01) : 719 - 727
[28] Density functional theory study of Ba2+ adsorption on KDP (100) surface
Liu Yao
Wu Yu-lin
Qu Yun-peng
Guo Wen-ying
Liang Li-ping
CAILIAO GONGCHENG-JOURNAL OF MATERIALS ENGINEERING, 2019, 47 (11): : 123 - 127
[29] NO adsorption and diffusion on unreconstructed Pt{100} surface. A density functional theory investigation
Ranea, Victor A.
Bea, Edgar A.
Mola, Eduardo E.
Imbihl, Ronald
SURFACE SCIENCE, 2006, 600 (13) : 2663 - 2669
[30] Density functional theory study of the adsorption of oxygen atoms on gold (111), (100) and (211) surfaces
Daigle, April D.
BelBruno, Joseph J.
SURFACE SCIENCE, 2011, 605 (13-14) : 1313 - 1319

← 1 2 3 4 5 →