Computational Chemistry and Materials Group
Tackling challenges in making manufacturing of chemicals and fuels to have low-carbon emissions and be sustainable
About
Dr. Mark Martirez is a Staff Research Scientist and the Deputy Advisor for Sustainability Science at the Princeton Plasma Physics Laboratory (PPPL) - a U.S. Department of Energy national laboratory managed by Princeton University. He has a background in computational and theoretical chemistry, condensed matter physics, and materials.
Photo credit: Michael Livingston, PPPL
Research
Application of quantum mechanical methods (density functional theory and multiconfigurational correlated wavefunction or post Hartree-Fock theories, e.g., CASSCF, CASPT2, and NEVPT2) to understand and design functional (nano)materials, focusing on materials for sustainable energy conversion technologies and green chemical processing
Through modeling, we wish to understand at the atomic scale the various chemistries that define functionality of materials needed for energy and chemical conversion
Over 40 publications on the topics of surface structure evolution and heterogeneous catalysis and how they may be influenced by light or electricity
Presentations
Slides discussing recent research activities within the group presented at scientific conferences
Current Funding
DOE-LDRD | Electrochemical CO2 reduction and seawater electrolysis
2022-2025
DOE-BES | Pulsed heating and quenching for NH3 synthesis
2022 - 2025
DOE-BES/EERC |
Non-Equilibrium Energy Transfer for Efficient Reactions (NEETER)
2023-2027
The MARTIREZ group receives $1.015 M as part of the ORNL-led Industrial Heat Energy Earthshot Research Center funded by the US DoE - Non-Equilibrium Energy Transfer for Efficient Reactions (NEETER)
Contact information:
Office: LSB 376
Research Lab: LSB 375
Mail Stop #38
Princeton Plasma Physics Laboratory
100 Stellarator Road
Princeton, New Jersey 08540
email: martirez@pppl.gov
secondary email: martirez@princeton.edu
phone number: (609)-243-2069
