Molecular orbital calculation of surface reaction of SnO/sub 2/ gas sensors for aminic and carboxylic smells
Molecular orbital calculation of surface reaction of SnO/sub 2/ gas sensors for aminic and carboxylic smells
复制标题
SnO/sub 2/ 胺类和羧酸类气味气体传感器表面反应的分子轨道计算
DOI：
10.1109/sensor.2003.1215373
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
M. Okuyama
中科院分区：
文献类型：
--
作者：
A. Fujimoto;T. Kanashima;M. Okuyama
用分子轨道计算方法模拟了SnO/sub 2/气敏元件对甲胺、乙胺等胺类分子和甲酸、乙酸等羧酸类分子的表面反应，并与实验结果进行了比较。计算结果表明，生成酸分子比甲胺分子更靠近SnO/sub 2/簇表面吸附。实验结果表明，SnO/sub 2/ gas传感器对酸性气体的灵敏度高于对甲胺气体的灵敏度。这些结果支持了SnO/sub 2/ gas传感器的灵敏度可能受气体分子在传感器表面的吸附位置的影响。
Surface reactions of SnO/sub 2/ gas sensor for aminic molecules such as methyl and ethyl amine and for carboxylic molecules such as forming and acetic acid have been simulated by molecular orbital calculation and compared with experimental results. The calculated results show that forming acid molecule is adsorbed closer to SnO/sub 2/ cluster surface than methylamine molecule. Experimental results showed the SnO/sub 2/ gas sensor had higher sensitivity for forming acid gas than methylamine gas. These results support that the sensitivity of SnO/sub 2/ gas sensor may be affected for the adsorbed position of gas molecule from the sensor surface.