ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study

被引：20

作者：

Ammar, H. Y. ^{[1
,2
,3
]}

Badran, H. M. ^{[1
,2
,3
]}

Umar, Ahmad ^{[1
,4
]}

Fouad, H. ^{[5
,6
]}

Alothman, Othman Y. ^{[7
]}

机构：

[1] Najran Univ, Promising Ctr Sensors & Elect Devices, Najran 11001, Saudi Arabia

[2] Najran Univ, Fac Sci & Arts, Dept Phys, Najran 11001, Saudi Arabia

[3] Ain Shams Univ, Fac Educ, Phys Dept, Cairo 11566, Egypt

[4] Najran Univ, Fac Sci & Arts, Dept Chem, Najran 11001, Saudi Arabia

[5] King Saud Univ, Community Coll, Dept Appl Med Sci, Riyadh 11437, Saudi Arabia

[6] Helwan Univ, Fac Engn, Biomed Engn Dept, Helwan 11792, Egypt

[7] King Saud Univ, Chem Engn Dept, POB 800, Riyadh 11421, Saudi Arabia

来源：

COATINGS | 2019年 / 9卷 / 11期

关键词：

nanocrystal; ZnO; density of states; optical and electrical properties; OXIDE THIN-FILMS; GAS SENSOR; NANOSHEETS; GRAPHENE; SURFACE; FABRICATION; ADSORPTION; NANORODS; LIQUID; LASERS;

D O I：

10.3390/coatings9110769

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density functional theory calculations. The effects of various concentrations of CHCl3, as well as the deposition of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations. The calculated difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The results revealed that ZnO nanoclusters with a specific geometry and composition are promising candidates for chloroform-sensing applications.

引用

页数：14

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