Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation

被引：40
作者：
Nugraha [1 ,2 ]
Saputro, Adhitya Gandaryus [1 ,2 ]
Agusta, Mohammad Kemal [1 ,2 ]
Yuliarto, Brian [1 ,2 ]
Dipojono, Hermawan K. [1 ,2 ]
Rusydi, Febdian [3 ]
Maezono, Ryo [4 ]
机构：
[1] Inst Teknol Bandung, Engn Phys Res Grp, Jl Ganesha 10, Bandung 40132, Indonesia
[2] Inst Teknol Bandung, Res Ctr Nanosci & Nanotechnol, Jl Ganesha 10, Bandung 40132, Indonesia
[3] Airlangga Univ, Fac Sci & Technol, Theoret Phys Res Grp, Dept Phys, Surabaya 60115, Indonesia
[4] Japan Adv Inst Sci & Technol, Sch Informat Sci, Asahidai 1-1, Nomi, Ishikawa 9231292, Japan
来源：
APPLIED SURFACE SCIENCE | 2017年 / 410卷
关键词：
ZnO(0002); CO; NO; Adsorption; DFT; ZINC-OXIDE; GAS SENSOR; SENSITIVITY; MECHANISM;
D O I：
10.1016/j.apsusc.2017.03.009
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：
First principles investigation based on density functional theory is done to study the adsorption of CO and NO on polar ZnO(0002) surface. Adsorption systems consist of clean and defective ZnO surfaces, taking into account the existence of pre-adsorbed species such as OH. It is found that the clean ZnO is selective toward NO adsorption. However, the inclusion of vacancy removes the selectivity on NO in favor of CO adsorption. The availability of OH on surface prior to adsorption improves the overall adsorption on defective surfaces and modifies the trend of selectivity. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：373 / 382
页数：10
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