Adsorption behavior of formaldehyde on ZnO (10(1)over-bar0) surface: A first principles study

被引：24

作者：

Jin, Wentao ^{[1
]}

Chen, Guangde ^{[1
]}

Duan, Xiangyang ^{[1
]}

Yin, Yuan ^{[1
]}

Ye, Honggang ^{[1
]}

Wang, Dan ^{[1
]}

Yu, Jinying ^{[2
]}

Mei, Xuesong ^{[3
]}

Wu, Yelong ^{[1
]}

机构：

[1] Xi An Jiao Tong Univ, MOE Key Lab Nonequilibrium Synth & Modulat Conden, Xian 710049, Shaanxi, Peoples R China

[2] Northwest Univ, Sch Phys, Xian 710069, Shaanxi, Peoples R China

[3] Xi An Jiao Tong Univ, State Key Lab Mfg Syst Engn, Xian 710049, Shaanxi, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2017年 / 423卷

基金：

国家重点研发计划;

关键词：

Formaldehyde; ZnO; Adsorption; First principles; AUGMENTED-WAVE METHOD; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; HYDROTHERMAL METHOD; SADDLE-POINTS; AB-INITIO; AIR; 1ST-PRINCIPLES; MORPHOLOGIES; DEGRADATION;

D O I：

10.1016/j.apsusc.2017.06.125

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：

In a first principles study of the formaldehyde adsorption on ZnO surface, we found a novel chain adsorption structure on ZnO (10 (1) over bar0) plane. This adsorption structure results from the electrostatic interactions between those adsorbed formaldehyde molecules and the unique arrangement of Zn-O surface dimers on (10 (1) over bar0) plane. This adsorption mechanism has the potential to extend to other wurtzite materials' (10 (1) over bar0) plane and other similar cases. As the physical adsorption configurations are unstable, the chemical adsorption has to happen. The electronic properties show that the C = O double bond in CH2O turns into C-O single bond and the highest occupied molecule orbital (HOMO) of formaldehyde is lifted into ZnO band gap becoming the hole trapping center. These results may be meaningful for formaldehyde degradation and detection. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：451 / 456

页数：6

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