Research

Homogeneous Catalysis

In homogeneous CO2 reduction reaction, revealing the most favorable reaction mechanisms to produce C1 and C2 products is crucial. Through DFT method considering non-noble metal based (Mn and Co) catalysts, we have analyzed all the possible reaction mechanisms and finally proposed the most suitable reaction pathway to produce CH3OH and dimethoxymethane (DMM). Additionally, the role of redox ligands in the reaction has been elucidated.

 Related: Catal. Sci. Technol. 2021, 11, 1375-1385; Phys. Chem. Chem. Phys. 2022, 24, 8387-8397.

Heterogeneous Catalysis

For the heterogeneous CO2RR on Cu based catalysts, weak adsorption of important intermediates is a major obstacle. Therefore, we have investigated various surface modification techniques such as the incorporation of organic additives, creating defects and single atom alloy (SAA) catalysts for the C2 product formation using the first principle based calculations.

Related: Catal. Sci. Technol. 2023, 11, 21702-21712; J. Phys. Chem. C 2022, 126 21628–21637; ACS Appl. Nano Mater. 2023, 6, 7156–7165; Coord. Chem. Rev. 2022, 471, 214737

Homogeneous Catalysis

For the homogeneous CO2RR a subtle change in the ligand sphere can significantly alter the overall activity of the catalyst. We have performed a comprehensive screening study using ML based regression techniques, encompassing a diverse array of ligands. Introducing a novel feature, the ligand encoded feature matrix, we aim to capture the intricate ligand environment of the catalyst, particularly in the context of CO2RR to generate HCOOH and CH3OH.

Related:  Energy Adv. 2024, 3, 854-860.

Heterogeneous Catalysis

We conducted a study on dual atom alloys (DAA), exploring 27 transition metals as dopants and Cu(100) surface as host using ML-based regression techniques. The DAA catalysts exhibit exceptional catalytic activity to produce C1 and C2 products. Additionally, we employed an interpretable ML approach to predict the adsorption energy of one intermediate with a ML model trained with adsorption energy of different intermediates for high entropy alloy catalysts.

Related: ACS Materials Letters 2024. 6, 5316-5324; Chem. - Eur. J. 2024, 30, e2023026.

Al-S Battery

Dissolution of polysulfide intermediates into electrolytes has been a major bottleneck in the development of the Al–S battery. MXenes can be promising anchoring materials, even though finding the most suitable candidates from a vast search space in a short span of time is challenging. We conducted a screening study to identify suitable MXenes for anchoring Al–S intermediates to tackle polysulfide dissolution. MXenes with F and O terminal groups are primarily observed to demonstrate the most effective anchoring effect.

Related: ACS Materials Lett. 2024, 6, 572–582.

Nanocluster

Sub-nanometer clusters have been proven to show better catalytic activity for various reactions. We are interested in performing a screening study using ML techniques for a long range of sub-nanometer clusters for all the transition metals for nitrogen reduction reaction (NRR) and oxygen reduction reaction (ORR).

Related:  ACS Appl. Mater. Interfaces 2024. 16, 58648–58656; ACS Materials Lett. 2025, 7, 500–507.

Electronic Property of Nanoclusters

We are actively involved with our experimental collaborators in explaining various properties of nanoclusters such as structure dynamics, electronic and optical properties through TD-DFT.

Related: Chem. Sci, 2024, 15, 13741-13752; Nanoscale 2024, 16, 1758-1769; Inorg. Chem. 2024. 63, 18727–18737.

Reactivity of Nanoclusters

Nanoclusters with their distinct electronic property are being utilized as a suitable catalyst for various reactions. We have performed systematic reaction mechanistic study for the ligand protected CuAu11 cluster for Sonogashira coupling vs Glaser coupling reactions. Reaction mechanisms for various metal complexes are also explored.

Related: Chem. Mater. 2023, 35, 1659–1666; Inorg. Chem. 2023, 62, 8080–8092; Org. Lett. 2023, 25, 7733–7738.