报告人：蒋鸿 研究员（北京大学）

报告题目：Toward realistic first-principles modeling of complex heterogeneous catalytic systems in the AI age

报告时间：2025年6月27日上午10:00

报告地点：909-B厅

报告摘要：

Developing efficient heterogeneous catalysts plays crucial roles in solving many grand challenges faced by the mankind. In recent decades, first-principles modeling has played important roles in fundamental understanding of various catalytic systems, but rational design of new catalysts remains elusive, mainly due to the huge gap between the highly simplified theoretical models and real catalytic systems used experimentally. In this talk, I will present our recent efforts in developing efficient computational approaches that aim at realistic treatment of heterogeneous catalytic materials aided by machine learning techniques. For catalytic surfaces with configurational disorder such as bimetallic surfaces and transition metal carbides with significant carbon vacancies, we have developed systematic schemes that combine cluster expansion (CE) and machine-learning force field (MLFF) to model the structure and stability of configurationally disordered surfaces at finite temperature [1-4]. We have also explored the utility of the large atomic model (LAM)-based MLFFfor theoretical modeling of complex catalytic systems with iron carbides (FeCx) used in Fischer-Tropsch synthesis as an example [5].

[1] J.-Z. Xie, X.-Y. Zhou, H. Jiang, J. Chem. Phys. 157, 200901 (2022).     

[2] D. Luan, H. Jiang, J. Chem. Phys. 154, 074702 (2021) .

[3] J.-Z. Xie, X.-Y Zhou, D. Luan, H. Jiang, J. Chem. Theory Comput. 18, 3795 (2022).

[4] J.-Z. Xie and H. Jiang, J. Phys. Chem. C 127, 13228 (2023).

[5] Z.-Q. Liu, Z. Deng, H. Zhao, H. Wang, M. Chen, H. Jiang, J. Mater. Info. 5, 27 (2025).

个人简介 ：

蒋鸿，北京大学化学与分子工程学院研究员。2003年获北京大学物理化学专业理学博士学位。曾先后在美国杜克大学(2003-2004)、德国法兰克福大学（2004-2006）和德国柏林弗里兹-哈勃研究所（2006-2009）开展博士后研究。主要研究兴趣是材料体系电子结构理论方法发展与应用，在Phys. Rev. Lett.、J. Am. Chem. Soc.、J. Phys. Chem. Lett.、Phys. Rev. B、J. Chem. Phys.等刊物发表学术论文140余篇。参与撰写专著3部，主持/参与编写教材2部。

现担任IOP-Electronic Structure、Computer Physics Commun.、Communications in Computational Chemistry、《大学化学》等刊物编委。

联系人：李有勇 教授