A5064427456- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Catalysis for Biomass Conversion
- Catalysis and Hydrodesulfurization Studies
- Catalysts for Methane Reforming
- Carbohydrate Chemistry and Synthesis
- Carbon Dioxide Capture Technologies
- Metal-Organic Frameworks: Synthesis and Applications
- Machine Learning in Materials Science
- Zeolite Catalysis and Synthesis
- Legume Nitrogen Fixing Symbiosis
- X-ray Diffraction in Crystallography
- Mesoporous Materials and Catalysis
- Crystallization and Solubility Studies
- Copper-based nanomaterials and applications
- Carbon dioxide utilization in catalysis
- Advanced Chemical Physics Studies
- Electrocatalysts for Energy Conversion
- Asymmetric Hydrogenation and Catalysis
- Ammonia Synthesis and Nitrogen Reduction
- Quantum, superfluid, helium dynamics
- Molecular Spectroscopy and Structure
- Global Energy and Sustainability Research
- CO2 Reduction Techniques and Catalysts
- Surface Chemistry and Catalysis
Indian Institute of Technology Madras
2019-2025
The Cambridge Centre for Advanced Research and Education in Singapore
2017-2018
Singapore-HUJ Alliance for Research and Enterprise
2018
Nanyang Technological University
2014-2018
Technion – Israel Institute of Technology
2004
Glycerol was oxidized selectively to oxalic and tartronic acids in 78% yield over a highly crystalline CuO catalyst prepared within few minutes by sonochemical synthesis.
Of the three mechanisms for activation of methane on copper and oxide surfaces, under-coordinated Cu–O site pair mediated mechanism CuO surfaces has lowest energy barriers.
In water, the partially hydrolyzed Cr complex [Cr(H<sub>2</sub>O)<sub>5</sub>OH]<sup>+2</sup>is active species for glucose isomerization and not unhydrolyzed, hexahydrated Cr<sup>+3</sup>.
For the development of nickel oxide (NiO) as an oxidation catalyst, a fundamental understanding role surface morphology and oxygen vacancy defects is essential, since they govern reactivity surface. Using density functional theory (DFT) calculations, we investigated two different crystal facets NiO reveal contribution coordinatively unsaturated Ni–O pairs, vacancies, low valent dopant Li in determining altering surfaces. The most stable surface, NiO(100), relatively inactive for methane C–H...
Comprehensive mechanistic insights into the aqueous-phase hydrogenolysis of glycerol by ReOx–Ir catalyst were obtained combining density functional theory (DFT) calculations with batch reaction experiments and detailed characterization catalysts using X-ray diffraction, photoelectron spectroscopy, Fourier transform infrared techniques. The role contribution aqueous acidic medium investigated NMR relaxometry studies complemented molecular dynamics DFT calculations. At higher concentration,...
The global Net Zero transformation is a vital response to the climate change crisis. Australia and India face similar challenges due their reliance on fossil resources, growing energy demand, agricultural emissions. However, differences exist in population, industry, development. This perspective explores these comparisons between India's aspirations current sociopolitical economic drivers. As part of portfolio options needed address net zero goals, Carbon Capture, Utilization, Storage...
Transition metal oxides are an important class of catalytic materials widely used in the chemical manufacturing and processing industry, owing to their low cost, high surface area, toxicity, easily tunable structural properties. For these strongly correlated transition oxides, standard approximations density functional theory (DFT) exchange-correlation fail describe electron localization accurately due intrinsic errors arising from self-interactions. DFT+U method is a extension DFT, where...
Identifying the descriptors for synergistic catalytic activity of bifunctional oxide-zeolite catalysts constitutes a formidable challenge in realizing potential tandem hydrogenation CO2 to hydrocarbons (HC) sustainable fuel production. Herein, we combined CH3OH synthesis from and H2 on In2O3 methanol-to-hydrocarbons (MTH) conversion HZSM-5 discerned by leveraging distance-dependent reactivity admixtures. We modulated distance between redox sites acid milliscale (∼10 mm) microscale (∼300 μm)...
Metal-free Brønsted acid catalysts in water often lead to undesirable side reactions, complicating the synthesis of 5-hydroxymethylfurfural (5-HMF). As a result, organic heterogeneous with high selectivity for 5-HMF are highly sought after. Hence, this study uses sporopollenin (exine) as support. 31P CP/MAS NMR showed that conventional H3PO4 cleaning spores not only produces empty (ESP) but also functionalizes it mono- and di-phosphoesters (41:59). This functionalized ESP, termed ESP-Phos,...
Solvent dynamics and non-equilibrium solvation alter the energetics of hydride transfer step thus, can significantly affect reaction kinetics.
Metal-free Brønsted acid catalysts in water are known to facilitate undesired side reactions such as polymers and formic synthesis, making it challenging synthesize 5-hydroxymethylfurfural (5-HMF) from C6 sugars. Therefore, water-tolerant organic heterogeneous with high selectivity towards 5-HMF of great interest. In this study, sporopollenin (ex-ine), a natural biopolymer biomass, is employed support. We demonstrate for the first time that ortho-phosphoric acid-cleaning protoplasmic content...
Catalytic upgrading of biowaste to chemicals and fuels is a key step towards circular economy. Computational investigations catalytic have made valuable contributions catalysts design. Recent applications 1) Density Functional Theory (DFT) molecular dynamics (MD) simulations, microkinetic modelling derive insights on active sites, reactions mechanisms, solvation catalyst deactivation, 2) DFT MD multiscale models, statistical methods for identification structure nanoparticles, 3) calculations...
Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways catalysts to transform methane more useful chemicals carbon nanomaterials led us investigate collision induced dissociation of on small Cu clusters. We report here the first time, free barriers activation, dissociation, coupling (Cun where n = 2-12) using ab initio molecular dynamics metadynamics simulations. activation stretching bending vibrations...
We demonstrate that the exchange of zeolitic Brønsted acid sites (BAS) with cations from metal-oxides plays a pivotal role in propagation hydrocarbon pools (HCP) during CO2 hydrogenation. estimated likelihood cationic species migration different oxides-In2O3, ZnZrOx, Cr2O3 and their BAS by computing metal vacancy formation energies. Accordingly, we integrated SAPO-34 at nanoscale proximity (~1400 nm), to probe propensity BAS. To assess influence ion-exchange on HCP, measured...