The adsorption of NO onto an Al-doped ZnO monolayer and the effects of applied electric fields: A DFT study

被引：33

作者：

Qiao, Bin ^{[1
]}

Zhao, Pengfei ^{[2
]}

Wang, Zhao ^{[2
]}

Xiong, Juan ^{[2
]}

Hu, Yongming ^{[2
]}

Yang, Shulin ^{[1
,2
]}

Xu, Huoxi ^{[1
]}

Gu, Haoshuang ^{[2
]}

机构：

[1] Huanggang Normal Univ, Sch Phys & Elect Informat, Hubei Key Lab Proc & Applicat Catalyt Mat, Huanggang 438000, Peoples R China

[2] Hubei Univ, Fac Phys & Elect Sci, Wuhan 430062, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2020年 / 1180卷

基金：

中国国家自然科学基金;

关键词：

DFT; ZnO monolayer; Adsorption; NO; Electric field; GAS-SENSING PROPERTIES; MAGNETIC-PROPERTIES; 1ST PRINCIPLES; NANOSTRUCTURE ADSORBENT; GRAPHENE OXIDE; CO ADSORPTION; MOS2; MOLECULES; PRISTINE; 1ST-PRINCIPLES;

D O I：

10.1016/j.comptc.2020.112829

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：

The adsorption of the NO molecule onto a perfect graphene-like ZnO monolayer (P-ZnO) or Al-doped monolayer (Al-ZnO) was studied through the first-principles DFT. The NO molecule was only adsorbed onto the P-ZnO through a weak physical interaction. However, the NO was strongly chemisorbed onto the Al-ZnO with a high adsorption energy of -1.231 eV and transferred 0.58 electrons. The electrons transferred from the Al-ZnO to the NO were further improved to 0.95 e under an external electric field of 0.6 V/angstrom. Therefore, the Al-doped ZnO monolayer shows outstanding NO-sensing performance, and external electric fields could also be used to further improve the gas sensing properties of the metal oxides.

引用

页数：7

共 69 条

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