【摘 要】
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The stable adsorption sites of Ni atoms supported on the surface of α-Al2O3 (0 0 01) were investigated through the quantum chemistry computation based on d
【机 构】
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KeyLaboratoryforGreenChemicalTechnologyoftheMinistryofEducation,TianjinUniversityResearchandDevelopm
【出 处】
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第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The stable adsorption sites of Ni atoms supported on the surface of α-Al2O3 (0 0 01) were investigated through the quantum chemistry computation based on density functional theory (DFT).It was found that there exist only three kinds of stable adsorption sites on this surface, and the oxygen three-fold vacant site is the preferential adsorption site for Ni atoms.The adsorption of Ni2 clusters on theα-alumina surface consists of two configurations, i.e.horizontal and vertical adsorption.During the calculation, it was found that the charge can transfer, when Ni clusters are adsorbed on the α-Al203 surface, and the Ni clusters can combine with α-Al2O3 surface through local polarization.In this work, the loading of metal clusters on oxide surface and the concerned interaction between the both were studied based on the fundamental theoretical analysis.The above information can provide some instructions for the design and synthesis of novel practical catalysts.
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