Theoretical Study on the Catalytic Activity and Sulfur Resistibility of Amorphous Alloy Ni-B-P |
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Authors: | FANG Zhi-Gang GUO Jing-Xue |
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Institution: | School of Chemical Engineering, University of Science and Technology Liaoning, Anshan 114051, China |
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Abstract: | In the present paper, one hundred cluster models NinBP (n = 1~6) have been designed and studied by density functional theory (DFT) to get an insight into the local structure,catalytic properties and sulfur resistibility of amorphous alloy Ni-B-P. The configurations in triplet state are found more stable than those in the singlet state. It is found that as the content of Ni in the clusters increases, the value of Fermi level in clusters fluctuated, which shows that the content of Ni can influence the Fermi level to a certain extent. Based on the Fermi level and DOS, we consider the activity of catalyst in hydrogenation reaction is the best in cluster Ni3BP. On the basis of the charge of clusters NinBP (n = 1~6), we conclude the amorphous alloy Ni-B-P with high Ni content has better sulfur resistibility and the best hydrogenation activity, strong sulfur resistibility appears in clusters Ni3BP, and the amorphous alloy Ni60B20P20 with similar proportion is expected to prepare in the future. |
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Keywords: | amorphous alloy Ni-B-P DFT catalytic activity sulfur resistibility Amorphous Alloy Sulfur Catalytic Activity Study similar expected prepare future strong high better hydrogenation reaction basis charge activity catalyst best Based influence extent |
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