(6ab) Theory-Guided Understanding and Design of Heterogeneous Catalysts

Authors: 
Montemore, M. M., Harvard University
Research Interests:

-Efficient catalyst screening and design:
Adsorption energies are good predictors of catalytic performance, but calculating adsorption energies on a large number of potential catalytic surfaces remains a challenge. I have developed methods for efficiently and accurately predicting adsorption energies of important intermediates on transition metal surfaces. These methods are quite general, applying to any transition metal alloy surface, and linking any adsorbate to electronic structure or to any other adsorbate. They are also efficient and physically transparent, allowing high-throughput screening or rational design. Future work will involve applying these methods to design novel catalysts (particularly those that break traditional scaling relations), and further improving their accuracy, efficiency and applicability.

-Nonadiabatic dynamics, excitations in metal surfaces and nanoparticles:
Most ab initio studies of catalysis and other processes on metal surfaces assume that the system remains in the ground state. However, using an efficient nonadiabatic dynamics code employing density functional theory and Ehrenfest dynamics, I have tested this assumption for nitrogen dissociation on Ru. These calculations show that even in thermal catalysis, surface processes can excite electrons in metal surfaces. Future work will involve understanding the conditions necessary for these electronic excitations, and their possible role in surface chemistry, as well as studies of plasmon-driven catalysis and photocatalysis.

Teaching Interests:
-Thermodynamics
-Materials chemistry and structure
-Mathematical methods
-Fluid dynamics and transport
-Quantum and computational chemistry

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