A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties ...A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state （configuration 1^（4）） is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4E P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom E Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state （DOS）, the highest catalytic active property in cluster Ni4P is owned to configuration 1^（4）.展开更多
Flexible carbon fiber cloth(CFC)is an important scaffold and/or current collector for active materials in the development of flexible self-supportive electrode materials(SSEMs),especially in lithium-ion batteries.Howe...Flexible carbon fiber cloth(CFC)is an important scaffold and/or current collector for active materials in the development of flexible self-supportive electrode materials(SSEMs),especially in lithium-ion batteries.However,during the intercalation of Li ions into the matrix of CFC(below 0.5 V vs.Li/Li+),the incompatibility in the capacity of the CFC,when used directly as an anode material or as a current collector for active materials,leads to difficulty in the estimation of its actual contribution.To address this issue,we prepared Ni_(5)P_(4)nanosheets on CFC(denoted CFC@Ni_(5)P_(4))and investigated the contribution of CFC in the CFC@Ni_(5)P_(4)by comparing to the powder Ni_(5)P_(4)nanosheets traditionally coated on a copper foil(CuF)(denoted P-Ni_(5)P_(4)).At a current density of 0.4 mA cm^(−2),the as-prepared CFC@Ni_(5)P_(4)showed an areal capacity of 7.38 mAh cm^(−2),which is significantly higher than that of the PNi_(5)P_(4)electrode.More importantly,theoretical studies revealed that the CFC has a high Li adsorption energy that contributes to the low Li-ion diffusion energy barrier of the Ni_(5)P_(4)due to the strong interaction between the CFC and Ni_(5)P_(4),leading to the superior Li-ion storage performance of the CFC@Ni_(5)P_(4)over the pristine Ni_(5)P_(4)sample.This present work unveils the underlying mechanism leading to the achievement of high performance in SSEMs.展开更多
Hardness, friction and wear characteristics of electrodeposited RE Ni W P B 4C PTFE composite coatings were studied, and the reason for these fine characteristics was explained in respect of structure. The results sho...Hardness, friction and wear characteristics of electrodeposited RE Ni W P B 4C PTFE composite coatings were studied, and the reason for these fine characteristics was explained in respect of structure. The results show that 1) the structure of RE Ni W P B 4C PTFE composite coatings experiences a transformation process from amorphous to mixture then to crystal as the heat treatment temperature rises; 2) incorporating of B 4C greatly increases the hardness of the coating; 3) the wear resistance of the coating is best with heat treatment for 1?h at 300?℃, which is greatly superior to that of the other traditional coatings.展开更多
文摘A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state （configuration 1^（4）） is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4E P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom E Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state （DOS）, the highest catalytic active property in cluster Ni4P is owned to configuration 1^（4）.
基金National Natural Science Foundation of China,Grant/Award Numbers:21875292,21902188National Key Research and Development Program of China,Grant/Award Number:2019YFA0705702+2 种基金Hunan Provincial Natural Science Foundation,Grant/Award Number:2021JJ30087Natural Science Foundation of Guangdong Province,Grant/Award Number:2020A1515010798Hunan Joint International Laboratory of Advanced Materials and Technology for Clean Energy,Grant/Award Number:2020CB1007。
文摘Flexible carbon fiber cloth(CFC)is an important scaffold and/or current collector for active materials in the development of flexible self-supportive electrode materials(SSEMs),especially in lithium-ion batteries.However,during the intercalation of Li ions into the matrix of CFC(below 0.5 V vs.Li/Li+),the incompatibility in the capacity of the CFC,when used directly as an anode material or as a current collector for active materials,leads to difficulty in the estimation of its actual contribution.To address this issue,we prepared Ni_(5)P_(4)nanosheets on CFC(denoted CFC@Ni_(5)P_(4))and investigated the contribution of CFC in the CFC@Ni_(5)P_(4)by comparing to the powder Ni_(5)P_(4)nanosheets traditionally coated on a copper foil(CuF)(denoted P-Ni_(5)P_(4)).At a current density of 0.4 mA cm^(−2),the as-prepared CFC@Ni_(5)P_(4)showed an areal capacity of 7.38 mAh cm^(−2),which is significantly higher than that of the PNi_(5)P_(4)electrode.More importantly,theoretical studies revealed that the CFC has a high Li adsorption energy that contributes to the low Li-ion diffusion energy barrier of the Ni_(5)P_(4)due to the strong interaction between the CFC and Ni_(5)P_(4),leading to the superior Li-ion storage performance of the CFC@Ni_(5)P_(4)over the pristine Ni_(5)P_(4)sample.This present work unveils the underlying mechanism leading to the achievement of high performance in SSEMs.
文摘Hardness, friction and wear characteristics of electrodeposited RE Ni W P B 4C PTFE composite coatings were studied, and the reason for these fine characteristics was explained in respect of structure. The results show that 1) the structure of RE Ni W P B 4C PTFE composite coatings experiences a transformation process from amorphous to mixture then to crystal as the heat treatment temperature rises; 2) incorporating of B 4C greatly increases the hardness of the coating; 3) the wear resistance of the coating is best with heat treatment for 1?h at 300?℃, which is greatly superior to that of the other traditional coatings.
