Computational Catalysis Group

We adopt a bottom up approach to catalytic reaction engineering by deriving atomistic/molecular insights on the physico-chemical phenomena determining catalytic reaction rates and product selectivity. Electronic structure-based simulations within the framework of Density Functional Theory, molecular dynamics simulations, enhanced sampling or biasing techniques are used to derive such information.

 

We are broadly interested in heterogeneously catalyzed reactions relevant to the sustainable production of fuels and chemicals from unconventional feedstock. Our focus is on both the materials and the surface phenomena. Our efforts are towards

1) elucidating active sites and reaction mechanisms,

2) identifying complex reaction pathways and kinetic modelling,

3) deriving structure-property relations for different classes of catalytic materials,

4) understanding and exploiting solvent effects in liquid phase reactions.

 

In our pursuits, we work closely with experts in synthesis and characterization of catalysts as well as in catalytic reaction engineering. With our efforts, we hope to contribute towards 1) rational design of efficient catalysts and optimization of catalytic reactions and 2) rapid screening of potential catalysts and design of novel catalysts and adsorbent materials.

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For more details on the work we do, please visit the Research page.