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Density functional theory investigation of the adsorption behaviors of SO2 and NO2 on a Pt(111) surface

Xia, Meirong, Yue, Rengli, Chen, Peixian, Wang, Meiqiu, Jiao, Tifeng, Zhang, Lin, Zhao, Yufeng, Gao, Faming, Wei, Zidong, Li, Li
Colloids and surfaces 2019 v.568 pp. 266-270
adsorption, density functional theory, electric field, fuel cells, nitrogen dioxide, sulfur dioxide
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.