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Fundamental Acid/Base Properties of Hydrocarbon Carbon-Hydrogen (C-H) Bonds and Metal-Element Active Sites

碳氢化合物碳氢 (C-H) 键和金属元素活性位点的基本酸/碱性质

基本信息

批准号：
1953547
负责人：
Thomas Cundari
金额：
$ 37.59万
依托单位：
University of North Texas
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-09-15 至 2024-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1953547&HistoricalAwards=false
关键词：
Fundamental Acid Base Properties Hydrocarbon

项目摘要

Professor Thomas R. Cundari of the University of North Texas is supported by an award from the Chemical Catalysis program in the Division of Chemistry to computationally study novel catalytic methods for upgrading light alkanes (e.g., methane or natural gas, ethane, etc.) to more valuable commodity chemicals and fuels (e.g. gasoline). The conversion of light alkanes to more valuable products generally requires the use of metal-containing catalysts to speed up their conversion to specific desirable products. Professor Cundari's students pursue novel routes for conversion of this abundant domestic energy resource that do not require dangerous, harsh or expensive chemical catalysts. The results of advanced computer simulations of methane reactions are integrated with the research of experimental collaborators to identify promising catalysts for this important chemical transformation. The large data sets generated by Cundari Group students are integrated with emerging machine learning techniques to identify novel chemical entities for methane conversion. Early-career scientists engaged in this research gain experience in cutting-edge research with significant theory-experiment interplay in an area with obvious societal benefit.Professor Thomas R. Cundari of the University of North Texas is supported by an award from the Chemical Catalysis program in the Division of Chemistry to investigate the fundamental importance of acid and base properties of alkane C-H bonds and metal-ligand active sites, respectively. Activation and functionalization of aliphatic C-H bonds is an important challenge in commodity and fine chemical synthesis, for homogeneous and heterogeneous catalysts. Cundari Group students employ quantum mechanical and machine learning modeling to discern the extent of catalytic functionalization without using super-acid/-base reagents. Simulations by the Cundari Group are closely integrated with experiment and are further valuable chemistry community by establishing benchmarks for accuracy and precision of important catalytic and chemical properties.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

托马斯R.北德克萨斯大学的Cundari得到了化学系化学催化项目的一个奖项的支持，该项目通过计算研究了用于升级轻质烷烃的新型催化方法（例如，甲烷或天然气、乙烷等）更有价值的商品化学品和燃料（如汽油）。将轻质烷烃转化为更有价值的产物通常需要使用含金属的催化剂以加速它们转化为特定的所需产物。 Cundari教授的学生追求这种丰富的国内能源转换的新途径，不需要危险，苛刻或昂贵的化学催化剂。甲烷反应的先进计算机模拟结果与实验合作者的研究相结合，以确定这一重要化学转化的有前途的催化剂。Cundari集团学生生成的大型数据集与新兴的机器学习技术相结合，以识别甲烷转化的新型化学实体。从事这项研究的早期职业科学家在具有明显社会效益的领域中获得了尖端研究的经验，并具有重要的理论-实验相互作用。北德克萨斯大学的Cundari得到了化学系化学催化项目的一个奖项的支持，以分别研究烷烃C-H键和金属配体活性位点的酸和碱性质的基本重要性。脂肪族C-H键的活化和官能化是商品和精细化学品合成中的重要挑战，对于均相和非均相催化剂。Cundari集团的学生采用量子力学和机器学习建模来识别催化功能化的程度，而不使用超酸/碱试剂。Cundari集团的模拟与实验紧密结合，通过为重要催化和化学性质的准确性和精确性建立基准，进一步为化学界提供了宝贵的价值。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（12）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Mapping the Basicity of Selected 3d and 4d Metal Nitrides: A DFT Study

绘制选定 3d 和 4d 金属氮化物的碱度图：DFT 研究

DOI：
10.1021/acs.inorgchem.2c01812
发表时间：
2022
期刊：
Inorganic Chemistry
影响因子：
4.6
作者：
Alharbi, Waad S.;Cundari, Thomas R.
通讯作者：
Cundari, Thomas R.

Electrocatalytic selectivity for nitrogen reduction vs. hydrogen evolution: a comparison of vanadium and cobalt oxynitrides at different pH values

氮还原与析氢的电催化选择性：不同 pH 值下钒和钴氮氧化物的比较

DOI：
10.1039/d2ta05180j
发表时间：
2022
期刊：
Journal of Materials Chemistry A
影响因子：
11.9
作者：
Chukwunenye, Precious;Ganesan, Ashwin;Gharaee, Mojgan;Balogun, Kabirat;Anwar, Fatima;Adesope, Qasim;Cundari, Thomas R.;D'Souza, Francis;Kelber, Jeffry A.
通讯作者：
Kelber, Jeffry A.

TEMPO coordination and reactivity in group 6; pseudo-pentagonal planar (η 2 -TEMPO) 2 CrX (X = Cl, TEMPO)

第 6 组的 TEMPO 协调性和反应性；

DOI：
10.1039/d2cc03838b
发表时间：
2022
期刊：
Chemical Communications
影响因子：
4.9
作者：
Kayser, Ann K.;Wolczanski, Peter T.;Cundari, Thomas R.;Bollmeyer, Melissa M.;Lancaster, Kyle M.;MacMillan, Samantha N.
通讯作者：
MacMillan, Samantha N.

Metal and Ligand Effects on Coordinated Methane pKa: Direct Correlation with the Methane Activation Barrier

金属和配体对协调甲烷 pKa 的影响：与甲烷活化势垒的直接相关性