Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

无机、有机金属和生物无机系统的理论研究

• 批准号: 0910552
• 负责人: Michael Hall
• 金额: $ 42.6万
• 依托单位: Texas A&M Research Foundation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2014-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0910552&HistoricalAwards=false
• 关键词: Theoretical; Studies; Inorganic; Organometallic; Bioinorganic

This Research award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports work by Professor Michael B. Hall at Texas A&M University to carry out fundamental/basic studies on the mechanisms of transition metal catalyzed reactions involving the activation of both hydrocarbons and hydrogen by using density functional theory and ab initio quantum calculations. Activation of the carbon-hydrogen and carbon-carbon bonds in hydrocarbons is the first step in catalytic cycles that produce useful, high-value products. Furthermore, with vast methane reserves, the direct conversion of methane to other more reactive and useful products is an important step for our future energy and material needs, and the activation, production, and storage of molecular hydrogen are keys in the use of hydrogen as a secondary fuel source. These calculations provide an understanding of these important reactions in sufficient detail to contribute to the development of new catalysts. The close coupling of theory and experiment through collaborative arrangements, a hallmark of this award, stimulates rapid progress on these important chemical problems and keeps the effort focused on the most important questions. The students and postdoctoral associates at Texas A&M University receive essential education and training such that they will be well equipped to meet future scientific challenges, while the large number of collaborators now associated with the laboratory brings the educational aspects to a much broader audience. In addition this award supports a faculty collaborator and one undergraduate student from Prairie View A&M University (HBCU). This award also supports the development of the Fenske-Hall electronic structure method with its own graphical user interface that can be incorporated into teaching both undergraduate and graduate students about chemical bonding concepts. The teaching value of this program is extremely high as it is the only simple technique available that combines (1) a free graphical user interface, (2) all elements capability (including transition metals) and (3) fragment analysis and construction, which clarifies the bonding in large systems by simplifying their construction from simple metal-ligand fragments. Finally, this research lays the foundations for improving catalytic reactions that are essential in developing new energy sources and in efficiently utilizing our hydrocarbon reserves.

该无机、生物无机和有机金属化学项目的研究奖支持德克萨斯农工大学 Michael B. Hall 教授的工作，利用密度泛函理论和从头算量子计算，对涉及碳氢化合物和氢活化的过渡金属催化反应机制进行基础/基础研究。碳氢化合物中碳-氢和碳-碳键的活化是催化循环的第一步，可产生有用的高价值产品。 此外，由于甲烷储量巨大，将甲烷直接转化为其他更具反应性和有用的产品是满足我们未来能源和材料需求的重要一步，而分子氢的活化、生产和储存是使用氢作为二次燃料来源的关键。这些计算提供了对这些重要反应足够详细的理解，有助于新催化剂的开发。通过合作安排将理论与实验紧密结合，这是该奖项的一个标志，它刺激了这些重要化学问题的快速进展，并将努力集中在最重要的问题上。 德克萨斯农工大学的学生和博士后研究员接受必要的教育和培训，使他们能够做好充分准备应对未来的科学挑战，而现在与实验室相关的大量合作者将教育方面的知识带给更广泛的受众。此外，该奖项还支持 Prairie View A&M 大学 (HBCU) 的一名教师合作者和一名本科生。该奖项还支持 Fenske-Hall 电子结构方法的开发，该方法具有自己的图形用户界面，可以纳入本科生和研究生化学键合概念的教学中。 该程序的教学价值非常高，因为它是唯一可用的简单技术，结合了（1）免费图形用户界面，（2）所有元素功能（包括过渡金属）和（3）片段分析和构建，通过简化简单金属配体片段的构建来阐明大型系统中的键合。 最后，这项研究为改进催化反应奠定了基础，这对于开发新能源和有效利用我们的碳氢化合物储量至关重要。