Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study

被引：25

作者：

Abdulsattar, Mudar Ahmed ^{[1
]}

Abed, Hussein H. ^{[2
]}

Jabbar, Rashid Hashim ^{[1
]}

Almaroof, Nazar Mudher ^{[3
]}

机构：

[1] Minist Sci & Technol, Baghdad, Iraq

[2] Univ Babylon, Coll Sci, Dept Phys, Babylon, Iraq

[3] Dalian Univ Technol, Fac Infrastruct Engn, Sch Civil Engn, Dalian, Peoples R China

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2021年 / 102卷

关键词：

SnO2; CH2O; Gas sensor; AB-INITIO; SENSOR;

D O I：

10.1016/j.jmgm.2020.107791

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Formaldehyde (CH2O) properties such as flash point and autoignition temperature have a great effect on the temperature range of sensitivity of sensors applied to detect CH2O gas. Tin dioxide nanocrystal interaction with formaldehyde is investigated from room temperature to 500 degrees C using transition state and density functional theory. Gibbs free energy, enthalpy, and entropy of activation and reaction are evaluated as a function of temperature. The sensitivity and response time of SnO2 clusters towards formaldehyde are evaluated. Results show that the activation energy of SnO2 clusters with formaldehyde increases with the rise of temperature while the reaction energy decreases (in negative value) with the rise of temperature. Response time is inversely proportional to formaldehyde concentration. The highest CH2O gas-sensitive range of SnO2 is confined between the formaldehyde flash point at 64 degrees C and the autoignition temperature at 430 degrees C. The effect of partial oxidation and dissociation of formaldehyde is discussed. (c) 2020 Elsevier Inc. All rights reserved.

引用

页数：7

共 37 条

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