Welcome to the Xin Group @ Virginia Tech
Our group focuses on modeling structure-function relationships of nanoscale assemblies for energy and electronics applications. Ongoing research includes design of hybrid materials for catalysis, solar energy capture and storage, charge transport, etc. This research will be supported by a collaborative effort in assembling diverse classes of functional materials on the nanoscale. To guide materials design, special attention has been given to the development of a multiscale modeling framework that integrates our expertise in ab-initio calculations, kinetic simulations, and statistical learning. Motivated by recent advances in ultrafast science, we specifically tackle challenging problems in energy and electronics that require fundamental understanding of atomistic and charge dynamiX at interfaces.
Title: Catalytic CO Oxidation on MgAl2O4-Supported Iridium Single Atoms: Ligand Configuration and Site GeometryAuthor(s): J. Wang, Y. Lu, L. Liu, L. Yu, C. Yang, M. Delferro, et al.Source: J. Phys. Chem. C 2021
Title: High-performance ammonia oxidation catalysts for anion-exchange membrane direct ammonia fuel cellsAuthor(s): Y. Li, H. S. Pillai, T. Wang, S. Hwang, et al.Source: Energy Environ. Sci., 2021DOI: 10.1039/D0EE03351K
Author(s): Wenbo Wang, Kaiwen Wang, Zhengyu Zhang, et al.
Author(s): Siwen Wang, Hemanth Somarajan Pillai, and Hongliang Xin*Source: Nat. Commun, 11, 6132 (2020)
Title: Nanoporous V-Doped Ni5P4 Microsphere: A Highly Efficient Electrocatalyst for Hydrogen Evolution Reaction at All pHAuthor(s): Yuan Rao, Siwen Wang, Ruya Zhang, et al.