离解(化学)
吸附
密度泛函理论
硫黄
材料科学
催化作用
硫化物
齿合度
无机化学
物理化学
化学
计算化学
金属
有机化学
冶金
作者
Mustapha Shehu,Tolani T. Oladipo,Farouk U. Baffa,Tahir Abdullahi,Chibuike K. Ugwu,Amina M. Tanimu,Jide Adegboyega,Gideon K. Korir,Isyaku A. Odoguje,Nelson Y. Dzade
标识
DOI:10.1016/j.mtcomm.2023.105452
摘要
The adsorption of sulfur oxides (SOx) represents the fundamental step towards their conversion to lower-risk sulfur-containing species. Herein, we investigate the adsorption and dissociation mechanism of sulfur dioxide (SO2) and sulfur trioxide (SO3) on layered iron sulfide (FeS) nanocatalyst (001), (011), and (111) surfaces using density functional theory methodology. Both SO2 and SO3 exhibit strong reactivity towards the (011) and (111) surfaces, with the most stable geometry for SO2 and SO3 on the (011) surface predicted to be a tridentate η23(S,O,O) and a bidentate η22(O,O) configuration, respectively, whereas on the (111) surface, they are predicted to be coordinated in a monodentate η21(S) and η21(O) geometry, respectively. Significant charge donation from the FeS surface to the SOx species is observed, which resulted in elongation of S−O bond lengths, confirmed by vibrational frequency analyses. Favourable reaction energy and activation barrier is predicted for SO2 dissociation at the (111) surface.
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