Restricted Research - Award List, Note/Discussion Page
Fiscal Year: 2023
328 The University of Texas Rio Grande Valley (142216)
Principal Investigator: Chen,Haoyuan
Total Amount of Contract, Award, or Gift (Annual before 2011): $ 80,960
Exceeds $250,000 (Is it flagged?): No
Start and End Dates: 9/1/22 - 8/31/23
Restricted Research: YES
Academic Discipline: Chemistry
Department, Center, School, or Institute: Chemistry
Title of Contract, Award, or Gift: Development of Machine Learning and Molecular Simu
Name of Granting or Contracting Agency/Entity:
The Regents of the Univ of Minnesota
CFDA Link: DOE
81.049
Program Title:
Office of Science Financial Assistance Program
CFDA Linked: Office of Science Financial Assistance Program
Note:
SAMs 1.1.1--Metal−organic framework (MOF) materials functionalized with acid/base groupcontaining organic linkers possess Brønsted acidity/basicity, which can be efficient catalysts in the upgrading process of petrochemical derivatives to value-added chemicals such as esterification reactions. Many functionalized MOF catalysts have been synthesized and tested for such applications, but the pKa/pKb values of those groups in the MOFs remain largely unknown, which are critical to the materials’ catalytic power and can be significantly shifted by their surrounding chemical environments. In this project, we propose to carry out a detailed, quantitative investigation of the Brønsted acidity/basicity and pKa/pKb shift in functionalized MOF catalysts. Quantum chemical calculations will be performed on several representative functionalized MOF structures to determine the pKa/pKb of the acid/base groups and compare them to their pKa/pKb in stand-alone forms. The origin of potential pKa/pKb shifts will be analyzed in detail. Absolute pKa/pKb values will also be estimated indirectly and compared to CO adsorption experiments carried out by our collaborator. We hope this study can provide some fundamental insights into the acid-base chemistry inside nanoporous materials and help design more MOF-based heterogeneous catalysts.
Discussion: No discussion notes