Adsorption of the OH Group on SnO2(110) Oxygen Bridges: A Molecular Dynamics and Density Functional Theory Study

详细信息    查看全文

• 作者：Jeffrey Yue ; Xuchuan Jiang ; Aibing Yu
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：May 16, 2013
• 年：2013
• 卷：117
• 期：19
• 页码：9962-9969
• 全文大小：444K
• 年卷期：v.117,no.19(May 16, 2013)
• ISSN：1932-7455

文摘

The adsorption of water, oxygen, ethanol, and acetic acid onto the SnO₂(110) surface was studied using molecular dynamics (MD) simulations. It was found that the atomic arrangement of metal oxide surfaces can play a crucial role in the adsorption and weakening of molecular bonds. The O_bridge of this particular metal oxide surface exhibits extraordinary properties that can attract the O鈥揌 group of water and ethanol molecules. Moreover, the temperature is also an important factor where it supplies the extra energy required for extreme bond stretching, particularly with the O鈥揌 group. However, this will also reduce the performance where the molecules are more likely to diffuse and cannot adsorb onto the surface of SnO₂. Other metal oxides (e.g., ZnO and Fe₂O₃) were also simulated to compare their adsorption behaviors. To verify the MD results, the adsorption and bond stretching behavior of ethanol on the SnO₂(110) is compared with the results generated by density functional theory (DFT) simulation. The simulated results are helpful in the determination of influencing factors and understanding the sensing mechanisms of metal oxide materials in gas sensors for practical use.