摘要：高效催化材料的设计是能源材料领域的重要任务之一。本工作根据寻找具有低Pt负载量的高效析氢反应(HER)催化剂的指导原则,结合投影Berry相位描述符,设计发现了性能优异的HER催化剂立方Pt_(7)Sb,其氢吸附Gibbs自由能(ΔG_(H^(*)))甚至小于Pt元素。因此,在降低Pt负载量的情况下,其HER催化活性有望提高。从电子结构分析来看,2个描述符ΔG_(H^(*))和投影Berry相位之间有很好的一致性。由于投影Berry相位完全由体态(波函数相位)决定,这种一致性意味着良好的催化性能与本征电子结构的拓扑性质之间存在着密切的关系。该结果提供了一个很好的HER催化剂候选材料,降低了Pt的负载量,并为展示催化剂本征拓扑性质的作用提供了参考。

摘要：Topological nodal line（DNL） semimetals, a closed loop of the inverted bands in its bulk phases, result in the almost flat drumhead-like non-trivial surface states（DNSSs） with an unusually high electronic density near the Fermi level. High catalytic active sites generally associated with high electronic densities around the Fermi level, high carrier mobility and a close-to-zero free energy of the adsorbed state of hydrogen（？G_（H＊）≈0） are prerequisite to design alternative of precious platinum for catalyzing electrochemical hydrogen production from water. By combining these two aspects, it is natural to consider if the DNLs are a good candidate for the hydrogen evolution reaction（HER） or not because its DNSSs provide a robust platform to activate chemical reactions. Here, through first-principles calculations we reported a new DNL TiSi-type family, exhibiting a closed Dirac nodal line due to the linear band crossings in k_y=0 *** hydrogen adsorbed state on the surface yields ？G_（H＊） to be almost zero and the topological charge carries participate in HER. The results highlight a new routine to design topological quantum catalyst utilizing the topological DNL-induced surface bands as active sites, rather than edge sites-, vacancy-,dopant-, strain-, or heterostructure-created active sites.