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Advanced energy materials: a screening strategy based on both theoretical calculation and machine learning

wallpapers News 2020-10-03
In a few years

has become a research hotspot in the field of catalysis. As a special supported metal catalyst atomic catalyst has the advantages of uniform distribution of active sites high utilization of catalytic atoms. This can not only build a bridge between heterogeneous catalysis homogeneous catalysis but also greatly reduce the manufacturing cost of catalyst. However due to the migration agglomeration of atomic catalysts how to find the suitable substrate becomes the key problem to determine whether the atomic catalysts can achieve efficient stable catalysis. As a new two-dimensional carbon isomer graphene has excellent chemical properties stability. Its unique SP SP2 electronic structure intrinsic b gap show the rare characteristics of carbon materials so it has great development potential in different fields. Especially in the field of catalysis the unique pore structure of graphene alkyne rich carbon skeleton can capture stabilize metal atoms effectively improve the active area active metal loading of the catalyst so as to prepare metal atom catalysts with excellent catalytic activity in her NRR water decomposition other fields.

have recently been used in the field of graphene catalysis. Professor Huang Bolong has made a series of achievements in the field of atomic catalyst in cooperation with Academician Li Yuliang of the Institute of chemistry Chinese Academy of Sciences. On the basis of the previous work in this field Academician Li Yuliang academician Yan Chunhua further obtained the guidance in the direction of graphene rare earth materials. Professor Huang Bolong's team of Hong Kong Polytechnic University deeply realized the theoretical research directional screening of graphene all transition metal rare earth metal atomic catalysts for her catalysis. In this work the adsorption energy electronic states of her were discussed in detail by theoretical calculation the two pronged screening of graphene catalysts was realized by machine learning.

through theoretical calculation Professor Huang Bolong's team has paid more attention to the different hydrogen related adsorption energies the electronic state structure of atomic catalysts in her process will take the single hydrogen adsorption energy as the traditional measurement stard of her catalytic activity further exp to consider the hydrogen chemical adsorption energy hydrogen dissociation energy the electronic state activity of atomic catalysts. In the study of all transition metal graphite alkyne atomic catalyst it is found that 3D metal has greater potential to realize her catalysis than 4D 5D metal her reaction activity can be considered by the overall reaction trend hydrogen adsorption energy change hydrogen desorption energy other parameters. At the same time he team explored the new type of GDY GDY catalysts by comparing the atomic energy of GDY GDY. In addition to energy exploration it was confirmed by comparing the changes of hydrogen adsorption energy hydrogen desorption energy in the region of carbon chain as active site which confirmed that the activation of nearby carbon chain by metal atoms was the key factor to promote her catalysis. The electronic states of the selected potential atom catalysts also showed good reactivity electron transfer ability. Finally Professor Huang Bulong's team used intrinsic electronic performance parameters machine learning to predict the relevant hydrogen adsorption energy obtained the overall her trend close to the theoretical calculation realized the idea of parallel research of two independent theoretical methods proved the feasibility of using this new research idea in more catalysts in the future.

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