CAREER: Fundamental Computational Studies on Water Oxidation Catalysis

这项由无机化学、生物无机化学和金属有机化学项目颁发的职业奖支持了印第安纳大学的Mu-Hyun Baik教授的工作，他从理论上详细了解了一类定义明确的Ru配合物催化的水氧化反应。水氧化是一个基本的过程，水被分解成氧气和氢气。目前，很少有催化剂能够在温和的条件下促进这一苛刻的反应，然而，这些催化系统的技术利用是非常可取的，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了可能的反应机理，这些模拟预测了催化剂的哪些特征对反应活性和/或催化剂失活最重要。这项研究还建立了合理发现新的、相关的、性能得到改善的催化体系。计算化学也被用作发现驱动的学习工具，供高中、本科生和研究生使用。经过挑选的高中生和他们的老师在夏天参观了贝克教授的实验室，并利用计算化学工具进行了小型研究项目。作为他们自身培训的一部分，研究生和博士后被招募为高中和本科生研究人员的导师。在担任导师的同时，对研究生和博士后的培养也因《从教的学习经历》而更加丰富。

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."