当前位置: X-MOL 学术Surf. Sci. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Formation of SO4H2 on the Pt{110}(1×2) surface. A DFT study
Surface Science ( IF 2.1 ) Pub Date : 2021-01-19 , DOI: 10.1016/j.susc.2021.121804
Víctor A. Ranea

Density functional theory is used to calculate energy differences for two surface reactions on the Pt{110}(1×2) surface : SO2 SO + O and SO3 SO2 + O, first. Formation of SO3 is preferred energetically. Second, several pathways for the formation of SO4H2 are compared from co-adsorbed SO3 and H2O on the mentioned surface. Results reveal an energy difference (endothermic process) of 1.5 eV. However, this value decreases to 1.17 eV when the van der Waals interactions are included. Increasing the coverage of H2O to four molecules per SO3 molecule, increases the energy difference to 1.70 eV. However, the energy difference is decreased to 1.06 eV when van der Waals interactions are taken into account in the calculations.



中文翻译:

SO的形成4H2 在Pt {110}(1个×2)表面。DFT研究

密度泛函理论用于计算Pt {110}(1个×2)表面:SO2 SO + O和SO3 所以2+ O,首先。SO的形成3在能量上是优选的。二,SO形成的几种途径4H2 从共吸附SO进行比较3 和H2提到的表面上的O。结果表明,能量差(吸热过程)为1.5 eV。但是,当包括范德华相互作用时,该值降至1.17 eV。增加H的覆盖范围2每个SO O到四个分子3分子,将能量差增加到1.70 eV。但是,在计算中考虑了范德华相互作用时,能量差降低到1.06 eV。

更新日期:2021-01-24
down
wechat
bug