The Simulation of Adsorption and Optical Properties of Modified Zinc Oxide (001) Surface

被引：0

作者：

Xue, Yan ^{[1
]}

Huang, XuChun ^{[1
]}

Peng, ZhangE ^{[1
]}

Xu, JiaChen ^{[1
]}

Wu, Qian ^{[1
]}

Liu, Lin ^{[1
]}

机构：

[1] Shanghai Inst Technol, Sch Urban Construct & Safety Engn, Shanghai 201418, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2025年 / 99卷 / 04期

基金：

中国国家自然科学基金;

关键词：

adsorption; zinc oxide; density functional theory (DFT); optoelectronic properties; PHOTOCATALYTIC PROPERTIES; OXIDATION; FILMS; CO;

D O I：

10.1134/S0036024425700438

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

As a kind of semiconductor material, zinc oxide has gained wide attention in the field of optoelectronics and catalysis. Four systems of pure modified zinc oxide, modified zinc oxide after Ce doping, modified zinc oxide after Y doping and modified zinc oxide with Ce and Y co-doping were simulated by density functional theory. The adsorption properties and photoelectric properties of different systems were studied separately. The results show that there is competitive adsorption of formaldehyde and water molecules on the surface of modified zinc oxide. After doping, the state density of modified zinc oxide moves to the region with lower energy. The efficiency of adsorption of VOCs on the surface of modified zinc oxide is faster. The conductivity properties of modified zinc oxide are changed and the charge transfer efficiency of modified zinc oxide is improving, which indicating that the modified zinc oxide has catalytic effect.

引用

页码：833 / 848

页数：16

共 39 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[2]

Appel K. W., 2008, J. Air Waste Manage. Assoc, V58, P1110

[3] Facile Synthesis of Face Oriented ZnO Crystals: Tunable Polar Facets and Shape Induced Enhanced Photocatalytic Performance [J].

Boppella, Ramireddy ;

Anjaneyulu, K. ;

Basak, Pratyay ;

Manorama, Sunkara V. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (09) :4597-4605

[4] Visible-light photocatalytic oxidation of CO over plasmonic Au/TiO2: Unusual features of oxygen plasma activation [J].

Deng, Xiao-Qing ;

Zhu, Bin ;

Li, Xiao-Song ;

Liu, Jing-Lin ;

Zhu, Xiaobing ;

Zhu, Ai-Min .

APPLIED CATALYSIS B-ENVIRONMENTAL, 2016, 188 :48-55

[5]

Derwent R. G., 1998, Chemosphere, V37, P147

[6] Facile Hydrothermal Synthesis of Cu and Al Oxide Nanoparticles for Photodegradation of Chlorpyrifos [J].

Devi, Henam Sylvia ;

Sofi, Ashaq Hussain ;

Singh, Thiyam David ;

Shah, Mohammad Ashraf .

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2019, 19 (12) :7707-7713

[7] Polyoxometalate-induced 'cage-within-cage' metal-organic frameworks with high efficiency towards CO2 photoreduction [J].

Du, Ze-Yu ;

Yu, Yan-Zhao ;

Li, Ning-Fang ;

Xue, Yun-Shan ;

Xu, Ling-Xi ;

Mei, Hua ;

Xu, Yan .

SUSTAINABLE ENERGY & FUELS, 2021, 5 (15) :3876-3883

[8]

Fan J. P., 2009, College Phys, V28, P24

[9] ELECTROCHEMICAL PHOTOLYSIS OF WATER AT A SEMICONDUCTOR ELECTRODE [J].

FUJISHIMA, A ;

HONDA, K .

NATURE, 1972, 238 (5358) :37-+

[10]

Gilmour I. M., 2006, Environ. Health Persp, V114, P1420, DOI [10.1289/ehp.8380, DOI 10.1289/EHP.8380]

← 1 2 3 4 →