Density functional theory investigation of the adsorption behaviors of SO2 and NO2 on a Pt(111) surface
| Autor: | Zidong Wei, Faming Gao, Lin Zhang, Tifeng Jiao, Meiqiu Wang, Rengli Yue, Peixian Chen, Meirong Xia, Yufeng Zhao, Li Li |
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| Rok vydání: | 2019 |
| Předmět: |
Surface (mathematics)
Materials science Proton exchange membrane fuel cell 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Bond length Colloid and Surface Chemistry Adsorption Chemical physics Electric field Density functional theory 0210 nano-technology |
| Zdroj: | Colloids and Surfaces A: Physicochemical and Engineering Aspects. 568:266-270 |
| ISSN: | 0927-7757 |
| DOI: | 10.1016/j.colsurfa.2019.02.031 |
| Popis: | We investigated a detrimental effect of NO2 and SO2 on the Pt(111) for proton exchange membrane fuel cells using the density functional theory. In this study, the effects of the applied electric field and the introduction of co-adsorption intermediate species (O, OH) were investigated using density functional theory (DFT) calculations. The results showed that the applied electric field can weaken the SO2 and NO2 adsorption on the Pt surface. The bond length of Pt-N was found to be longer than that of Pt-S, and the bond length of N–O was shorter than that of free NO2. Furthermore, the introduction of co-adsorption species (OH or O) on NO2-adsorbed Pt(111) resulted in repulsive interactions. On the contrary, slightly attractive interactions were observed when these species were introduced to the SO2-Pt system. |
| Databáze: | OpenAIRE |
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