Dual Metal Site Catalysts: we have explored the synergistic effect of 3d, 4d, and 5d transition metal combinations within dual DMSCs, integrated with a porous organic framework, to enhance cathode electrocatalysts for non-aqueous Li-air battery applications. Related: J. Mater. Chem. A, 2024,12, 15115-15126  (Thesis Work) (This article is a part of the themed collection of Journal of Materials Chemistry A HOT Papers) 

Sub-Nano clusters (All TMn n=3-30): Efficient catalysts for ORR in fuel cells are challenging due to high-power density and durability needs. Sub-nanometer clusters (SNCs) hold promise but pose complexities in fluxional behavior and SAR. Using DFT and ML, we explored transition metal SNCs (3-30 atoms). ML models, refined by size and periodic group subdivisions, predict ORR performance accurately, validated by DFT. Late group TMSNCs exhibit superior ORR activity over Pt, shifting the volcano plot towards Au/Ag. This integrated DFT+ML approach identifies 12 top catalysts, guiding future TMSNCs design through computational screening.   (Submitted in ACS Materials Letters)

The electrochemical reduction of O2 (ORR) is the main component for the fuel cell and metal-air batteries achieving environment friendly by products. This study investigates Pt(111) surface-based dual atom alloy (DAA) catalysts aimed at improving ORR performance. We explored 27 different candidates with three distinct doping patterns involving pairs of identical or different transition metals. Machine learning (ML) models were developed with high accuracy to predict the catalytic activity of these novel catalysts. (Under Preparations) 

Lithium-sulfur (Li-S) batteries offer high theoretical energy density, but issues like polysulfide dissolution and the shuttle effect limit their practical use. This study explores the adsorption energy and charge transfer of sulfur species (Li2Sn, n=1-8) on carbon-based (Fullerene, CNT, Graphene) and boron nitride-based (BN-Fullerene, BN-NT, BN-Sheet) nanostructures. BN-Fullerene shows the highest adsorption energies and significant electron transfer, suggesting strong sulfur binding and efficient electron transport. These findings position BN-Fullerene as a promising material for stabilizing sulfur species and enhancing Li-S battery performance. Further studies are needed to explore these interactions. ACS Appl. Energy Mater.

Metal Based Materials: Sluggish kinetics of ORR/OER is the major obstacle in the commercialization of PEM fuel cells/Li-air battery. Therefore, we tuned the ORR/OER activity of low-dimensional metal-based materials with factors such as morphology, size, and composition. Related: ACS Appl. Nano Mater. 2021, 4, 9, 9697–9708; (Other than Thesis), ACS Appl. Energy Mater. 2022, 5, 10, 12561–12570 (Thesis Work)

Carbon Based Materials: With the benefits of carbon-based materials such as high surface area, high conductivity, high porosity and low cost, we tuned the ORR/OER catalytic activity with size and and hetero-atom doping in carbon based materials. Related: ACS Appl. Energy Mater. 2022, 5, 3, 3380–3391; Nanoscale, 2024,16, 5257-5266 (Thesis Work) 

Core-Shell Clusters: we designed 1 nm diameter perfect core-shell C12@Au30 clusters. Incorporating 12 gold atoms into C12Au18 at bridge positions led to C12@Au30 formation. Effective atomic charges on gold resemble those on hydrogen in iceane (C12H18), indicating an Au/H analogy. This findings unlock exciting possibilities for advancing core-shell carbon-gold nanocluster research. (Submitted in PCCP Communication ) 

Dehydrogenative Coupling for Synthesis of Quinazolin-4(3H)-ones via Tandem Reaction using Ruthenium(II)-Phenyl-Azo-Naphthaldoxime: An Experimental and Theoretical Investigation

This study explores the catalytic dehydrogenative coupling for synthesizing quinazolin-4(3H)-ones using a ruthenium(II)-phenyl-azo-naphthal doxime complex. Key reaction intermediates and pathways are identified, highlighting the catalyst’s efficiency under mild conditions for the selective formation of quinazolin-4(3H)-ones. Chemistry - An Asian Journal, 2024  ( Just Accepted)