CHLORINE GAS SENSING OF SnO2 NANOCLUSTERS AS A FUNCTION OF TEMPERATURE: A DFT STUDY

被引：5

作者：

Abdulsattar, Mudar Ahmed ^{[1
]}

Resne, Adeebh L. ^{[1
]}

Abdullah, Shrok ^{[1
]}

Mohammed, Riyadh J. ^{[1
]}

Alared, Noon Kadhum ^{[1
]}

Naser, Elham Hanie ^{[1
]}

机构：

[1] Minist Sci & Technol, Baghdad, Iraq

来源：

SURFACE REVIEW AND LETTERS | 2019年 / 26卷 / 04期

关键词：

SnO2; gas sensing; Cl-2; PHYSICAL-PROPERTIES;

D O I：

10.1142/S0218625X1850172X

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：

Density functional theory combined with Gibbs free energy calculations is used to study the sensing behavior of tin dioxide (SnO2) clusters towards chlorine gas molecules. Studied SnO2 clusters' results show the known property of tin dioxide being an oxygen-deficient semiconductor with the preferred stoichiometry SnO1.8. The kind of reactions that result in sensing Cl-2 molecules is investigated. These include oxygen replacement, chlorine molecule dissociation and van der Waals attachment. Oxygen replacement shows an increase in energy gap which is the case experimentally. Optimum sensing operating temperature towards Cl-2 molecules that results from the intersection of the highest SnO2 adsorption and desorption Gibbs free energy lines is at 275 degrees C in agreement with the experimentally measured temperature of 260 degrees C.

引用

页数：7

共 19 条

[1] Capped ZnO (3,0) nanotubes as building blocks of bare and H passivated wurtzite ZnO nanocrystals [J].