报告题目：具有反三明治结构功能性纳米材料的理论设计

报告人：李锋钰教授   内蒙古大学物理科学与技术学院

报告时间：2024年01月19日（周五）10:00

报告地点：理六栋302会议室         邀请人：周思

报告内容：

Cluster assembly is very powerful and promising in designing nanomaterials with specific behavior, due to the multi-dimensions in regulating the characteristics and functions of the assembled materials. Using the stable clusters as assembling units is of significance for constructing new nanomaterials. Inspired by the observation of inverse sandwich structures of [La(ηx-Bx)La]− (x = 7–9) clusters in experiments, we designed two-dimensional (2D) TiB2 and K2B9 monolayers featuring inverse sandwich structures by means of first-principles calculations. The former sheet possesses very high stability and exhibits both electron and phonon Dirac points at the same k point, which can be assigned to the C2x protection; the later monolayer is the global minimum of the same chemical stoichiometry in the 2D space, and is a topological superconductivity with the transition temperature of 12.56 K. Furthermore, the inverse sandwich configuration was extended to metal dimers vertically anchored vacant graphene and BN monolayers, with the aid of density functional theory calculations and machine learning approach, the stable structures were found to show very good promise as gas sensors or electrocatalysts for CO2 reduction reaction or N2 reduction reaction, prevailing the performance of the systems with single-atom and double-atom parallel to graphene or BN plane. Our study provides a novel design strategy of functional nanomaterials for topological semimetals and superconductors, electrocatalysts and beyond. We hope experimental community pay attention to the “unexploited” nanomaterials of inverse sandwich structures for the “unexpected” features.

专家简介：

李锋钰，内蒙古大学教授，博士生导师，草原英才。2012年和2014年先后博士毕业于大连理工大学和波多黎各大学。2014至2016年在波多黎各大学从事博士后研究。2017年1月起以首批骏马计划引进人才任职内蒙古大学。长期从事低维纳米材料的理论设计与模拟，撰写Wiley英文书稿一篇，发表SCI论文80余篇，总引用3600余次，H-index为30。主持国家自然科学基金青年、海外合作和地区等项目。担任Advanced Powder Materials和Journal of Materials Informatics期刊青年编委。先后入选J. Mater. Chem. A优秀审稿人、CNNEM会议学术顾问、J. Mater. Inf.青编贡献奖和Adv. Powder Mater.优秀宣传奖等。