Research - Jose L. Mendoza-Cortes - Berkeley National Lab/UC Berkeley

In 2013, I joined the Joint Center for Artificial Photosynthesis (JCAP) and I was a Staff Scientist at Caltech until Nov 4th, 2013.
Currently, I am working with Martin Head-Gordon in the Lawrence Berkeley National Laboratory (Materials Division) and University of California, Berkeley (Chemistry Dept.) under the JCAP umbrella.

My current research interests include but not limited to:

*Artificial Photosynthesis

*Energy Storage

*Fuel Cells

*Light Capture

Other research interests are:

*Force Field Development

*Quantum Mechanics
*Bioaplications

Including: high energy materials/molecules, prediction of crystal packings, materiainformatics, cheminformatics, statistical mechanics, photocatalysts, Topology in Solid State Physics/Chemistry.

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Artificial Photosynthesis

O₂ evolution reaction (OER): We are interested in designing catalyst with low activation energy to generate molecular oxygen from water.

Hydrogen evolution reaction (HER): We are interested in designing catalyst with low activation energy to generate molecular hydrogen.

CO₂ sequestration: By tuning the interaction energy for different materials we intend to capture carbon dioxide more effectively. This is a step forward to convert CO₂ into more reduced species.

Energy Storage

H₂/CH₄storage: We develop porous materials that can reach the DOE target and practical use.

Covalent-Organic Frameworks (COF): We use reversible boronic acid/ester formation to create periodic frameworks.

Metal-Organic Frameworks (MOF): We have predict the storage and storage capacity of many MOFs through our first-principles approach.

Fuel Cells

Perovskites based catalysts: We have investigated several compounds with earth abundant elements that give excellent ORR and HRR.

Oxygen Reduction Reaction (ORR): We are trying to understand the mechanism for ORR in the materials in order to design better composition.

Hydrogen Reduction Reaction (HRR): We are investigating different mechanism for heterogeneous catalysts for HRR at low over potential.

Light Capture

Band Gap engineering: We are investigating different methods to compute different properties for photo-absorbers.

New photo-absorbers: Along with developing the most accurate-efficient method to calculate the optical properties of the known materials we are extrapolating such calculations to generate better photo-absorbers materials with the desirable band properties.

Force Field Development

First principles van der Waals Force Field:
Using our accurate QM calculations, we develop terms to capture the dispersion interactions between molecules and materials with different gases.

Coarse Grained Force Field:
We have started the development of coarse grained force fields that can capture the relevant interactions at larger time scales (ms versus ps). The idea is to reduce the computer time and resources for MD.

Quantum Mechanics

Perturbation theory:

We have used Mollet-plesset perturbation theory to find the dispersion interaction between different gases (O₂, H₂, CH₄ and others) with other molecules and materials.

Density functional theory (DFT):

We have implemented DFT with dispersion corrections to capture the dispersion forces between different molecules and transition metals.

Bioaplications

Artificial bone scaffolds:

Developing our own coarse grained force field we have started calculating the properties of hydrogels which are materials that can be used for cartilage, tendons and ligaments.

Artificial Enzymes:

Prediction of structures of artificial enzymes based on multimetallic peptides. Our approach allows for first principle calculations and molecular dynamics.

Related Publications:

J. L. Mendoza-Cortes, Dissertation B.Sc., ITESM-UCLA-Caltech, 2010.

J. L. Mendoza-Cortes, T. A. Pascal, W. A. Goddard, J. Phys. Chem. A 2011, 115, 13852.

J. L. Mendoza-Cortes, W. A. Goddard, Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 2012, 18, 2671.