本文主要研究内容
作者（2019）在《Adsorption of Nin（n=1-4）clusters on perfect and O-defective CuAl2O4 surfaces:A DFT study》一文中研究指出：The density functional theory was employed to investigate the adsorption of Nin（n=1-4）on the perfect and O-defect CuAl2O4 surfaces.The computational results show that for single Ni atom on the perfect spinel（100）surface,the adsorption energy is-5.30 eV,much larger than Ni on other CuAl2O4 surfaces.The adsorption of Nin（n=1-4）absorbed on the O-defect CuAl2O4（100）surface is less stable than on the perfect CuAl2O4（100）surface.Howeve r,the adsorption energy for Nin（n=1-4）on the O-defect CuAl2O4（110）surface is close to on the perfect CuAl2O4（110）surface.Bader charge and partial density of states（PDOS）analysis revel that the adsorption of Ni on the CuAl2O4 spinel surface is accompanied by charge transfer from the metal to the support.The growth and aggregations analysis show that the general growth and aggregation ability for Nin clusters follow the order:gas phase>y-Al2O3（110）>CuAl2O4（110）>CuAl2O4（100）.This result can give reasonable explanations for the experimental phenomenon that Ni supported on the CuAl2O4 spinel performs much better stability than on the y-Al2O3.
Abstract
The density functional theory was employed to investigate the adsorption of Nin（n=1-4）on the perfect and O-defect CuAl2O4 surfaces.The computational results show that for single Ni atom on the perfect spinel（100）surface,the adsorption energy is-5.30 eV,much larger than Ni on other CuAl2O4 surfaces.The adsorption of Nin（n=1-4）absorbed on the O-defect CuAl2O4（100）surface is less stable than on the perfect CuAl2O4（100）surface.Howeve r,the adsorption energy for Nin（n=1-4）on the O-defect CuAl2O4（110）surface is close to on the perfect CuAl2O4（110）surface.Bader charge and partial density of states（PDOS）analysis revel that the adsorption of Ni on the CuAl2O4 spinel surface is accompanied by charge transfer from the metal to the support.The growth and aggregations analysis show that the general growth and aggregation ability for Nin clusters follow the order:gas phase>y-Al2O3（110）>CuAl2O4（110）>CuAl2O4（100）.This result can give reasonable explanations for the experimental phenomenon that Ni supported on the CuAl2O4 spinel performs much better stability than on the y-Al2O3.
论文参考文献
论文详细介绍
论文作者分别是来自Chinese Chemical Letters的，发表于刊物Chinese Chemical Letters2019年06期论文，是一篇关于,Chinese Chemical Letters2019年06期论文的文章。本文可供学术参考使用，各位学者可以免费参考阅读下载，文章观点不代表本站观点，资料来自Chinese Chemical Letters2019年06期论文网站，若本站收录的文献无意侵犯了您的著作版权，请联系我们删除。