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首页> 外文期刊>Catalysis science & technology >Insight into the effects of electronegativity on the H(2)catalytic activation for CO(2)hydrogenation: four transition metal cases from a DFT study
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Insight into the effects of electronegativity on the H(2)catalytic activation for CO(2)hydrogenation: four transition metal cases from a DFT study

机译：了解电负性的影响H(2)催化活化有限公司(2)加氢:四个过渡金属从DFT研究

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摘要

The choice of CO(2)hydrogenation for improving product selectivity is closely related to the type of active H species on the catalyst surface. Herein, we report a density functional theory (DFT) study on H(2)activation and CO(2)pre-hydrogenation over four transition metal surfaces,i.e., Fe(111), Ni(111), Ru(0001) and Pt(111), to reveal the effect of metal electronegativity on the path choice of CO(2)hydrogenation. Metal electronegativity dominates the type of active H species on transition metal surfaces. Negative H-(1s(2)) from H(2)dissociation on Fe(111) prefers to combine with the C-site of CO(2)benefiting for the C-terminal hydrogenation, and positive H+(1s(0)) from H(2)dissociation on Pt(111) prefers to combine with the O-site of CO(2)benefiting for the O-terminal hydrogenation. The selective hydrogenation on Ni(111) and Ru(0001) are affected by CO(2)activation due to their close electronegativity to that of H. This study reveals the effect of electronegativity on the selective hydrogenation of CO2, which is helpful to design new catalysts for the hydrogenation of CO(2)to value-added chemicals.
机译：公司的选择(2)为提高加氢产品选择密切相关类型的活动H物种在催化剂表面。在此,我们报告一个密度泛函理论(DFT)在H(2)激活和学习有限公司(2)pre-hydrogenation四过渡金属表面,即。Pt(111),揭示金属的影响电负性的路径选择(2)加氢。主导类型的活性物种过渡金属表面。从H(2)分离铁(111)更喜欢结合的C-site有限公司(2)中获益c端加氢和积极H + 1s from H(0))(2)被拆分Pt (111)更喜欢的O-site结合有限公司(2)O-terminal加氢中获益。倪(111)和选择性加氢俄文(0001)受到公司的影响(2)激活由于他们关闭电负性的h研究揭示了电负性的影响二氧化碳的选择性加氢,有助于设计新的催化剂加氢增值化学品有限公司(2)。

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