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

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
批准号:
1953547
负责人:
Thomas Cundari
金额:
$37.59万
依托单位:
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
项目状态:
已结题
起止时间:
2020-09-15 至 2024-08-31

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中文摘要
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英文摘要
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.
期刊论文(12)
专著(0)
科研奖励(0)
会议论文
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.
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.
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
DOI: 10.1021/acs.jpca.0c04756
发表时间: 2020
期刊: Journal of physical chemistry
影响因子: --
作者: [Amy S. Guan, Ivy X.]
通讯作者: Amy S. Guan, Ivy X.
MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling
  • 批准号:
    2117247
  • 项目类别:
    Standard Grant
  • 资助金额:
    $68.64万
  • 财政年份:
    2021
  • 负责人:
    Thomas Cundari
  • 依托单位:
Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds
  • 批准号:
    1464943
  • 项目类别:
    Standard Grant
  • 资助金额:
    $36.19万
  • 财政年份:
    2015
  • 负责人:
    Thomas Cundari
  • 依托单位:
MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas
  • 批准号:
    1531468
  • 项目类别:
    Standard Grant
  • 资助金额:
    $40.0万
  • 财政年份:
    2015
  • 负责人:
    Thomas Cundari
  • 依托单位:
Modeling of Catalytic Bond Functionalization by Base and Noble Metal Catalysts
  • 批准号:
    1057785
  • 项目类别:
    Continuing Grant
  • 资助金额:
    $33.0万
  • 财政年份:
    2011
  • 负责人:
    Thomas Cundari
  • 依托单位:
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    唐维
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