HPC Seminar by Dr. Ali Haider

HPC SEMINAR SERIES

15 SEP 2016, 430PM BHARTI 106

Molecular Heterogeneous Catalysis for a Sustainable Future

by M. Ali Haider, Assistant Professor, Department of Chemical Engineering Indian Institute of Technology (IIT) Delhi

ABSTRACT

State-of-the-art in research and development of novel technologies for energy and chemicals is directed towards the design of next-generation materials, augmented with ab-initio molecular simulations. The critical role of density functional theory (DFT) simulations to understand the molecular-level design and functioning of a catalytic or electrocatalytic material is elucidated in two approaches. In the first, biomass conversion to fuels and chemicals was carried out in an integrated bio- and chemo-catalytic process. A specific case of unprecedented selectivity in phenol hydrogenation, obtained on palladium nanostructures, underscores the importance of facet-dependent selectivity and second-order structure sensitivity in heterogeneous catalysis.

In the second approach, layered perovskite structured materials were designed with anisotropic oxygen anion diffusion, leading to the formation of diffusive pore channels in the electrode of a solid oxide fuel cell. Predictions from theoretical simulations were applied to thoughtfully fabricate a nanostructured electrode either by synthesizing a thin-film or a nanoparticle to achieve high electrochemical performance.

In order to address both the problems, plane-wave DFT code, as implemented in the Vienna Ab initio simulation package (VASP), was utilized. Parallel computations performed with VASP at the HPC facility of IIT Delhi were helpful in developing a design-principle by unraveling the reaction and operating mechanisms for conducting a well-defined experiment.

SPEAKER BIO

M. Ali Haider has completed his Ph.D. in Chemical Engineering from University of Virginia in 2011 and B. Tech. in Biotechnology from IIT Guwahati in 2006. As a postdoctoral associate, he possesses experience of working with the National Science Foundation Engineering Research Center for Biorenewable Chemicals (CBiRC), USA. He joined the Department of Chemical Engineering at IIT Delhi as an assistant professor in 2013. Recently, he has received the Bioenergy-Awards for Cutting Edge Research Fellowship supported by the Indo–US Science and Technology Forum (IUSSTF) and Department of Biotechnology (DBT), India. His research interests are in experimental heterogeneous catalysis, computational catalysis (DFT), solid oxide fuel cells, biorenewable chemicals and fuels.

PS: HPC INTRODUCTORY WORKSHOP FOR THE MONTH WILL BE HELD ON SEP 19 AND SEP 20. PLEASE REGISTER AT HTTP://SUPERCOMPUTING.IITD.AC.IN/?COURSES