Publications

Mechanism of Electrocatalytic H2 Evolution, Carbonyl Hydrogenation, and Carbon–Carbon Coupling on Cu

Here, we present a mechanism for hydrogenation and C-C coupling on Cu. The ab initio contribution led by me with the assistance of my supervisors showcased that the benzaldehyde approach for coupling becomes extremely important for the hydrogenation reactions on Cu. 


Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations

This work presents an important behaviour of single atom alloys: "deviation from scaling relations". The microkinetic model (MKM) built with DFT-parameterized values showed a good trend with experimental observation. This piece of work has been selected in Emerging Investigator Series in Reaction Chemical and Engineering.


Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation

Single-Atoms for Catalysis: 

A machine learning approach is implemented to predict the oxygen  and carbon binding energies on single atom alloys (SAAs) for fast-track screening in ethanol dehydrogenation reaction.