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: Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insightsAuthor(s): Qiang Gao, Hemanth S. Pillai, et al.Source: Nat Commun 13, 2338 (2022)
Author(s): Tianyou Mou, Xue Han, Huiyuan Zhu, and Hongliang Xin
Title: CO oxidation on MgAl2O4 supported Irn: activation of lattice oxygen in the subnanometer regime and emergence ...Author(s): Yubing Lu, Coogan Thompson, et al.DOI: 10.1039/D1TA09740G
Author(s): Xue Han, Tianyou Mou, et al.Source: Nanoscale Horiz., 2022DOI: 10.1039/D1NH00661D
Author(s): N. Omidvar, H. S. Pillai, S-H Wang et al.