甲醛
吸附
密度泛函理论
氧气
化学计量学
丙酮
分子
氧化物
化学
金属
无机化学
空位缺陷
分压
物理化学
计算化学
有机化学
结晶学
作者
Yanhui Sun,Shupeng Sun,Yangong Zheng,Zhaorui Zhang,Tengyue Hou,Haiying Du,Jing Wang
标识
DOI:10.1016/j.apsusc.2021.151110
摘要
The synthesis of metal oxides enriched with oxygen vacancies is beneficial for improving the gas-sensing properties of metal-oxide-based chemoresistive sensors. Density functional theory (DFT) calculations were performed to investigate the mechanism of adsorption of formaldehyde and acetone vapors on oxygen-vacancy-enriched SnO2. The ambient humidity and oxygen pressure were also considered in the calculations. The results indicated that oxygen vacancies play an important role in formaldehyde adsorption. The adsorption energy of formaldehyde on the reduced (1 1 0) surface was four times higher than that on the stoichiometric (1 1 0) surface, which was in turn, much higher than that of acetone. The presence of water molecules weakened the affinity of the adsorbed species for the SnO2 surface; however, the inhibition capacity varied. The formaldehyde molecules combined with the oxygen atom in the hydroxyl group to form dioxymethylene during adsorption, which mitigates the weakening effect. Oxygen-vacancy-enriched SnO2 was prepared to verify the validity of the DFT calculations.
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