Essential Role of the Minority Sites in Catalysis on Small Nanostructures

Professor M. Ali Haider
Indian Institute of Technology Delhi, India
5th November 2020 16:00 GMT+2

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Abstract: In search for a sustainable supply of fuels and chemicals, development of green and renewable processes is desirable for mitigating climate change. Towards fulfilling this goal, design of nanoscale materials with desirable level of catalytic or electrocatalytic properties, essentially holds the key to success. Since the discovery of Au nanoclusters as active centers for CO oxidation, catalysis discussions are intrigued by the reactivity of small size nanoclusters. Prominent among them are transition metal nanoclusters, which are well-known to exhibit size and morphology dependent catalytic properties from quantum confinement at the nanoscale. In this development, ab-initio level theoretical studies have focused on the reactivity of most stable nanocluster structures, as a representative, to understand overall turnover rates in a catalytic cycle. However, this paradigm has shifted a bit by recent theoretical findings, wherein metastable (or minority) structures are evaluated for their contributions in measured reaction rates. A comprehensive method to calculate reaction rates is essential to account for the reactivity of the minority sites. This developing understanding on reaction rates and active sites is serving as a prelude to identify and study heterogeneous catalytic systems, where morphology and size of the nanostructures play an important role in dictating the reaction rates.

Biosketch: Prof. M. Ali Haider has completed his M.S. and Ph.D. in Chemical Engineering at the University of Virginia and B.Tech from Indian Institute of Technology  (IIT) Guwahati. He has joined the Department of Chemical Engineering at IIT Delhi in 2013. He was a visiting scholar at the Catalysis Center for Energy Innovation at the University of Delaware. His research interests are focused on experimental and density functional theory (DFT) based theoretical heterogeneous catalysis applied to the development of biorenewable fuels/chemicals, fuel cells and batteries. He is a recipient of the Amar Dye-Chem Award for ‘Excellence in Basic Research and Development in Chemical Engineering’ by the Indian Institute of Chemical Engineers, ‘Bioenergy-Award for Cutting Edge Research’ by the Indo–US Science and Technology Forum and ‘Teaching Excellence Award’ by IIT Delhi.