ADSORPTION STRUCTURE PROPERTIES STUDY OF Cl2 ON A RUTILE TiO2(110) SURFACE WITH FIRST-PRINCIPLES CALCULATIONS

被引：4

作者：

Yang, Fan ^{[1
,2
]}

Wen, Liangying ^{[1
,2
]}

Peng, Qin ^{[1
,2
]}

Zhao, Yan ^{[1
,2
]}

Xu, Jian ^{[1
,2
]}

Hu, Meilong ^{[1
,2
]}

Zhang, Shengfu ^{[1
,2
]}

Yang, Zhongqing ^{[3
]}

机构：

[1] Chongqing Univ, Sch Mat Sci & Engn, Chongqing 400044, Peoples R China

[2] Chongqing Univ, Chongqing Key Lab Vanadium Titanium Met & Adv Mat, Chongqing 400044, Peoples R China

[3] Chongqing Univ, Sch Power Engn, Chongqing 400044, Peoples R China

来源：

MATERIALI IN TEHNOLOGIJE | 2020年 / 54卷 / 06期

关键词：

titanium dioxide; bridge-oxygen defects; reduced surface; structure properties; 1ST PRINCIPLES; CO; OXIDATION; DFT;

D O I：

10.17222/mit.2020.034

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on the ab-initio calculation method of the density-functional theory (DFT), the adsorptions of Cl-2 on a stoichiometric surface and reduced surface with bridge-oxygen defects of rutile TiO2 (110) were compared and analyzed. The adsorption behavior and reaction mechanism of Cl-2 directly adsorbed on the TiO2 (110) surface were analyzed by calculating the adsorption structure, adsorption energy, charge density and density of states. The results showed that the TiO2 (110) surface with bridge-oxygen defects could promote the dissociation of Cl-2. The two Cl atoms dissociated form Ti6c-Cl bonds and Ti5c-Cl bonds with the TiO2 (110) surface, which had one bridge-oxygen defect and one row of bridge-oxygen defects, respectively. There was some electron enrichment around these bonds. The stabilities of the Ti6c-O3c bonds and Ti5c-O3c bonds decreased. It was confirmed that more bridge-oxygen defects lead to higher stabilities of the adsorption system for the same kind of structures.

引用

页码：777 / 784

页数：8

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