Catalytic processes constitute the backbone of the chemical industry, facilitating the production of over 85% of the world’s chemicals. Catalysts are broadly divided into heterogeneous catalysts, consisting mainly of transition metal, alloy, or oxide surfaces, and homogeneous catalysts, composed largely of ligand-bound complexes of transition metals. More recent developments in this area include single atom catalysts, where metal atoms are atomically dispersed over oxide and other supports.
Our research is geared towards developing and utilizing quantum chemistry and machine learning methods to develop in silico design principles for these catalysts based on activity and selectivity requirements, for a wide range of applications, including shale gas conversion, automobile exhaust chemistry, and fuel cell catalysis.
We are grateful to our sources of support:
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Basic Energy Sciences
DE-SC0021417 (09/2020-08/23); (09/21-08/25)
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Doctoral New Investigator Award
61149-DNI5
(09/2020-08/22)
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Zumberge Individual Fund Grant Program
(07/2019-06/2020)
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XSEDE Allocation
(07/19-06/20); (01/21-12/21); (01/22-12/22)
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WiSE Gabilan Jr Chair (2017-22)WiSE Supplemental Faculty Support (2017-18, 2018-19)
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Viterbi Jr Faculty Professional Development Fund (2017-18, 2018-19)
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Provost New Strategic Directions for Research Award
(08/2020-07/2021)
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Undergraduate Research Associates Program (PI)
(07/01/2019 – 06/30/2020, 07/01/2021 – 06/30/2022)
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Department of Energy, NERSC Award
(Single PI: 01/21-12/31); (Co-PI: 01/22-01/23)
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Scialog Grant, Research Corporation for Scientific Advancement
(02/21-02/23)
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National Science Foundation Grants
(Single PI: 09/21-08/24); (Co-PI: 10/21-9/25)
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ECET 2022 Chevron Seed Fund (PI)(08/22-08/23)
