Presidential Young Investigator Award: Theoretical Studies of Gas-Surface Reactions

这个理论和计算化学项目的总统青年研究员奖集中在使用理论技术来预测金属和半导体表面吸附物的化学行为。从头算量子化学方法（用于确定相互作用的基本势能）和经典分子动力学方法（用于模拟单个反应步骤的进展）的独特结合，将用于解决这些问题。研究将集中于以下系统：(i)裸机和主要群组集群；（ii）这些簇上的原子和分子吸附；（iii）催化反应，包括碳氢化合物的氧化和加氢、氨的合成和分解以及硫和氮氧化物的还原；（四）通过化学气相沉积、分子束外延和化学蚀刻合成电子材料。这些研究的最终目标是学习如何预测新电子材料开发和新催化剂设计的最佳反应条件。

This Presidential Young Investigator Award in the Theoretical and Computational Chemistry Program centers on the use of theoretical techniques to predict the chemical behavior of adsorbates on metal and semiconductor surfaces. A unique combination of both ab initio quantum chemistry methods, to determine the fundamental potential energies of interaction, and classical molecular dynamics methods, to simulate the progress of individual reaction steps, will be used to address these problems. The research will focus on such systems as (i) bare metal and main group clusters; (ii) atomic and molecular adsorbates on those clusters; (iii) catalytic reactions including oxidation and hydrogenation of hydrocarbons, ammonia synthesis and decomposition, and reduction of sulphur and nitrogen oxides; and (iv) synthesis of electronic materials via chemical vapor deposition, molecular beam epitaxy, and chemical etching. The ultimate goal of these studies is to learn how to predict optimal reaction conditions for development of new electronic materials and for the design of new catalysts.