Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems

这个无机化学、生物无机化学和金属有机化学项目的研究奖支持了德克萨斯A&M大学的Michael B.Hall教授的工作，他利用密度泛函理论和从头计算对过渡金属催化的反应机理进行了基础/基础研究，这些反应涉及碳氢化合物和氢的活化。碳氢化合物中碳-氢和碳-碳键的活化是产生有用、高价值产品的催化循环的第一步。此外，由于甲烷储量巨大，将甲烷直接转化为其他更活跃、更有用的产品是满足我们未来能源和物质需求的重要一步，而分子氢的活化、生产和储存是将氢用作二次燃料来源的关键。这些计算提供了对这些重要反应的足够详细的了解，有助于开发新的催化剂。通过合作安排的理论和实验的紧密结合，这是该奖项的一个标志，刺激了在这些重要的化学问题上的快速进展，并保持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助理接受了基本的教育和培训，以便他们能够为应对未来的科学挑战做好准备，而目前与该实验室相关的大量合作者将教育方面带给了更广泛的受众。此外，该奖项还支持来自草原景观农工大学(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，可以结合到本科生和研究生的化学键概念教学中。这个程序的教学价值非常高，因为它是唯一可用的简单技术，它结合了(1)免费的图形用户界面，(2)所有元素的能力(包括过渡金属)和(3)片段分析和构建，通过简化简单的金属-配体片段的构建，澄清了大系统中的成键。最后，这项研究为改进催化反应奠定了基础，催化反应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。

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.