CAREER: Fundamental Computational Studies on Water Oxidation Catalysis

职业：水氧化催化的基础计算研究

• 批准号: 0645381
• 负责人: Mu-Hyun Baik
• 金额: $ 55.5万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-03-01 至 2012-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0645381&HistoricalAwards=false
• 关键词: CAREER; Fundamental; Computational; Studies; Water

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."

无机，生物无机和有机化学计划的职业奖支持印第安纳州大学的Mu-Hyun Baik教授的工作，以获得对一类定义明确的钌络合物催化的水氧化反应的详细理论理解。 水氧化是一个基本的过程，其中水被分解成双氧和二氢。 目前，已知很少有催化剂能够在温和条件下促进这种要求苛刻的反应，然而，这些催化体系的技术利用是非常期望的，因为它们有助于确保可持续的非化石燃料能源。 可能的反应机理进行了研究，通过最先进的计算机模拟预测的催化剂的功能是最重要的反应性和/或催化剂失活。 该研究还建立了具有改进性能的新的相关催化体系的合理发现。 计算化学也被用作高中，本科和研究生水平的学生的发现驱动的学习工具。 选定的高中生和他们的老师在夏天参观了Baik教授的实验室，并利用计算化学工具进行小型研究项目。 作为他们自己培训的一部分，研究生和博士后学生被招募担任高中和本科研究人员的导师。 在担任导师的同时，研究生和博士后学生的培训通过“教学的学习经验”而丰富。"