A5008388762- Advanced Photocatalysis Techniques
- MXene and MAX Phase Materials
- 2D Materials and Applications
- Machine Learning in Materials Science
- Pesticide and Herbicide Environmental Studies
- Graphene research and applications
- Chalcogenide Semiconductor Thin Films
- Quantum Dots Synthesis And Properties
- Copper-based nanomaterials and applications
- Molecular Junctions and Nanostructures
- Perovskite Materials and Applications
- Electrocatalysts for Energy Conversion
- Catalysis and Hydrodesulfurization Studies
- Boron and Carbon Nanomaterials Research
- Carbon and Quantum Dots Applications
- Advancements in Battery Materials
- Nanowire Synthesis and Applications
- CO2 Reduction Techniques and Catalysts
- Carbon Nanotubes in Composites
- Advanced Battery Technologies Research
- Catalytic Processes in Materials Science
- Organic Electronics and Photovoltaics
- Ferroelectric and Negative Capacitance Devices
- Nanomaterials for catalytic reactions
- Surface Chemistry and Catalysis
Indian Institute of Technology Kanpur
2021-2024
SRM University
2022-2024
SRM University, Andhra Pradesh
2022
SRM Institute of Science and Technology
2018-2022
Rising global energy demand, accompanied by environmental concerns linked to conventional fossil fuels, necessitates a shift toward cleaner and sustainable alternatives. This study focuses on the machine-learning (ML)-driven high-throughput screening of transition-metal (TM) atom intercalated g-C3N4/MX2 (M = Mo, W; X S, Se, Te) heterostructures unravel rich landscape possibilities for enhancing hydrogen evolution reaction (HER) activity. The stability intercalation within substrates are...
Two-dimensional materials supported by single atom catalysis (SAC) is foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn) and nonmetal (B, C, N, O, F, Si, P, S, Cl) atoms embedded on various active sites graphitic carbon nitride (g-C3N4) are screened density functional theory (DFT) calculations six machine learning (ML) algorithms (support vector regression, gradient boosting...
Abstract The design and discovery of new improved catalysts are driving forces for accelerating scientific technological innovations in the fields energy conversion, environmental remediation, chemical industry. Recently, use machine learning (ML) combination with experimental and/or theoretical data has emerged as a powerful tool identifying optimal various applications. This review focuses on how ML algorithms can be used computational catalysis materials science to gain deeper...
We present the promising selective conversion capabilities of group IV (Ti 2 X and Zr X; = C, N or B) MXenes with O-termination for catalyzing carbon dioxide reduction reaction to methane.
Post synthetically-modified UiO-66-NH 2 with a molecular cobaloxime [Co(DMG) Cl ] (DMG = dimethylglyoxime) catalyst displays excellent photo-(404 μmol g −1 h ) and electrocatalytic H evolution activity in an aqueous solution.
Abstract The earth abundant and non-toxic solar absorber material kesterite Cu 2 ZnSn(S/Se) 4 has been studied to achieve high power conversion efficiency beyond various limitations, such as secondary phases, antisite defects, band gap adjustment microstructure. To alleviate these hurdles, we employed screening based approach find suitable cationic dopant that can promote the current density theoretical maximum upper limit of energy (P(%)) CZTS/Se devices. For this task, hybrid functional...
The sustainable and cost-effective reduction of electrochemical CO2 to valuable chemicals or fuels is a promising solution mitigate greenhouse gas emissions energy demands. Herein, the potential MXenes as an anchoring site for isolated transition metal (TM) atoms explored develop efficient single-atom catalysts (SACs) reaction (CO2RR). We design series SACs from 3d (Sc, Ti, V, Cr, Mn), 4d (Y, Zr, Nb, Mo), 5d (Hf) metals, supported on O-terminated MXene (TM@Ti2CO2) using well-defined...
Functionalized carbon dots (CDs) exhibit intriguing photo-exciton dynamics. CDs can donate or accept electrons depending on their functional groups and electrostatic characteristics. We exploited the electron-accepting capability of nitrogen-doped graphitic (N-g-CDs) to improve charge-carrier separation polymeric nitride (PCN) photocatalyst. l-Aspartic acid pyrolyzed at 320 °C yielded ∼25 nm size N-g-CDs that were embedded with PCN. The in-plane infiltration nanosized increased surface area...
$\mathrm{Mo}{\mathrm{S}}_{2}$ sheets are decorated by silver nanoparticles of size 10--12 nm. Localized holes generated in Ag $4d$ levels carrying a magnetic moment due to the charge transfer effect at interface and formation Ag-S bonds. Temperature-dependent transport shows metal-insulator (M-I) transition; metallic phase is supported transition from negative positive magnetoresistance enhanced polarizability near M-I transition. Observed ferromagnetism arises dominant coupling among spins...
Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn) and non-metal (B, C, N, O, F, Si, P, S, Cl) atoms embedded on various active sites g-C$_3$N$_4$ screened DFT calculations six machine learning (ML) algorithms (support vector regression, gradient boosting random forest AdaBoost multilayer perceptron ridge...
Here, we present double-layer ice confined within various carbon nanotubes (CNTs) using state-of-the-art pressure induced (-5 GPa to 5 GPa) dispersion corrected density functional theory (DFT) calculations. We find that the exhibits remarkably rich and diverse phase behaviors as a function of with varying CNT diameters. The lattice cohesive energies for pure double layer phases follow order hexagonal > pentagonal square tube hexagonal-close-packed (HCP) buckled-rhombic (b-RH). confinement...
van der Waals (vdW) interaction-based heterostructures are known for enhanced photon absorption. However, the origin of these phenomena is not yet completely understood. In this work, using first-principles calculations, we provide a comprehensive study to show effect vdW interactions on optical and electrical characteristics device its origin. Herein, MoS2/2D (where 2D varies as graphene, black blue phosphorene, InSe) heterojunctions considered model structures. The change in band gap...
As a promising candidate for low-cost and eco-friendly thin-film photovoltaics, the emerging quaternary chalcogenide based solar cells have experienced rapid advances over past decade. Here, we propose semiconducting chalcogenides CuZn2AlSe4 (CZASe) through cross-substitutions (cation mutations). The nonexistence of imaginary modes in entire Brillouin zone CZASe represents inherent dynamic stability system. electronic, optical, defect properties stannite material was systematically...
Glyphosate (Gly) is a massively utilized toxic herbicide exceeding its statutory restrictions, causing adverse environmental and health impacts. Engineered nanomaterials, even though are integral to remediate Gly, their practical use limited due time energy driven purifications, negative Here, 3D wide area (∼1.6±0.4 cm2) Cu2O nanoparticle supported biotemplate designed using fish-scale wastes as sustainable approach for the ultra-efficient selective hand-remediation of Gly from real-time...