CAREER: Fundamental Computational Studies on Water Oxidation Catalysis

这项由无机、生物无机和有机金属化学项目颁发的CAREER奖支持了印第安纳大学Mu-Hyun Baik教授的工作，该工作对一类定义良好的钌配合物催化的水氧化反应进行了详细的理论理解。水氧化是一个基本的过程，水被分解成二氧和二氢。目前，很少有催化剂能够在温和的条件下促进这种苛刻的反应，然而，这些催化系统的技术利用是非常理想的，因为它们有助于确保可持续的非化石燃料能源。通过最先进的计算机模拟研究可能的反应机制，预测催化剂的哪些特征对反应性和/或催化剂失活最重要。该研究还建立了新的、相关的、性能改进的催化体系的合理发现。计算化学也被用作高中生、本科生和研究生的发现驱动学习工具。选定的高中学生和他们的老师在夏天参观白教授的实验室，并利用计算化学工具进行小型研究项目。作为自身培训的一部分，研究生和博士后被招募为高中和本科研究人员的导师。在担任导师的同时，研究生和博士后的培养也丰富了“教学的学习经验”。

This CAREER award by the Inorganic, Bioinorganic and Organometallic Chemistry Program supports the work by Professor Mu-Hyun Baik at Indiana University to derive a detailed theoretical understanding of the water oxidation reaction catalyzed by a class of well-defined ruthenium complexes. Water oxidation is a fundamental process, whereby water is split into dioxygen and dihydrogen. Currently, few catalysts are known that are capable of promoting this demanding reaction under mild conditions, yet, the technical utilization of these catalytic systems is highly desirable, because they contribute to securing sustainable, non-fossil fuel energy sources. Possible reaction mechanisms are investigated by state-of-the-art computer simulations which predict which features of the catalyst are most important for reactivity and/or catalyst deactivation. The research also establishes the rational discovery of new, related catalytic systems with improved properties. Computational chemistry is also used as a discovery-driven learning tool for students at the high school, undergraduate and graduate student levels. Selected high school students and their teachers visit the Professor Baik's laboratory over the summer and conduct small research projects utilizing computational chemistry tools. As part of their own training, graduate and postdoctoral students are recruited to serve as mentors for the high school and undergraduate researchers. While serving as mentors, the training of the graduate and postdoctoral students is enriched by the "learning experience of teaching."