A5059894352- Drug Solubulity and Delivery Systems
- Crystallization and Solubility Studies
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Pharmaceutical Economics and Policy
- Catalytic Processes in Materials Science
- Advanced Drug Delivery Systems
- Analytical Methods in Pharmaceuticals
- Metal-Organic Frameworks: Synthesis and Applications
- Protein purification and stability
- Hydrogen Storage and Materials
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Battery Technologies Research
- X-ray Diffraction in Crystallography
- Supercapacitor Materials and Fabrication
- Catalysis and Oxidation Reactions
- Electrocatalysts for Energy Conversion
- Health Systems, Economic Evaluations, Quality of Life
- Pharmaceutical studies and practices
- Biomedical Ethics and Regulation
- Advanced Photocatalysis Techniques
- Plant biochemistry and biosynthesis
- Microencapsulation and Drying Processes
- Pharmaceutical Quality and Counterfeiting
- Extraction and Separation Processes
Central Leather Research Institute
2023-2025
Academy of Scientific and Innovative Research
2024
Reliance Industries (India)
2024
Birla Institute of Technology and Science, Pilani
2022-2023
Birla Institute of Technology and Science - Hyderabad Campus
2022-2023
Lovely Professional University
2020-2021
Bar-Ilan University
2015-2020
University of Pittsburgh
2017-2020
Nitte University
2014-2019
Biotech Park
2015-2019
Abstract One of the major hurdles Ni‐rich cathode materials Li 1+ x (Ni Co z Mn ) w O 2 , y > 0.5 for lithium‐ion batteries is their low cycling stability especially compositions with Ni ≥ 60%, which suffer from severe capacity fading and impedance increase during at elevated temperatures (e.g., 45 °C). Two promising surface structural modifications these to alleviate above drawback are (1) coatings by electrochemically inert inorganic compounds ZrO or (2) lattice doping cations like Zr...
W-doping produced the two-phase (<italic>Fm</italic>3̄<italic>m</italic> and <italic>R</italic>3̄<italic>m</italic>) structure which improved cycling thermal stability of Ni-rich layered cathodes.
The high charge-state dopant Zr<sup>4+</sup> improves the structural stability and electrochemical behavior of lithiated transition metal oxide LiNi<sub>0.6</sub>Co<sub>0.2</sub>Mn<sub>0.2</sub>O<sub>2</sub>.
At present the most successful rechargeable battery is Li-ion battery, due to small size, high energy density, and low reduction potential of Li. Computational materials science has become an increasingly important tool study these batteries, in particular cathode properties. In silico studies have proven be a valuable understand workings cathodes, without having do sophisticated experiments. First-principles empirical computations been used by various groups key properties, such as...
Ni-rich lithiated layered oxides composed of Ni, Co, and Mn (NCMs) have shown tremendous promise as cathode materials in lithium-ion batteries (LIB) for electro-mobility applications. The capacity these increases with nickel content, but there is a concomitant decrease stability stable operating voltage during cycling. Hence, it great importance to probe ways increase the content without sacrificing other important aspects. In this study, we performed detailed comparative theoretical study...
We report excellent cycling performance for P2–Na0.6Li0.2Mn0.8O2, an auspicious cathode material sodium-ion batteries. This material, which contains mainly Mn4+, exhibits a long voltage plateau on the first charge, similar to that of high-capacity lithium and manganese-rich metal oxides. Electrochemical measurements, X-ray diffraction, elemental analysis cycled electrodes suggest activation process includes extraction from material. The "activated" delivers stable, high specific capacity up...
The cation ordering, thermodynamics and diffusion kinetics of LiNi<sub>0.5</sub>Co<sub>0.2</sub>Mn<sub>0.3</sub>O<sub>2</sub> (NCM-523) are studied using multi-scale funnel approach with vdW corrections.
One of the prevailing approaches to tune properties materials is lattice doping with metal cations. Aluminum a common choice, and numerous studies have demonstrated ability Al3+ stabilize different positive electrode materials, such as Li[Ni-Co-Mn]O2 (NCMs). Currently, an atomic level understanding stabilizing effect Al in NCMs limited. In this work, we investigate on Ni-rich-NCM-523 (LiNi0.5Co0.2Mn0.3O2). Our results suggest that stabilizes structure cathode material via strong Al-O...
This paper is dedicated to studies of the electrochemical behavior, structural and thermal features Ni-rich LiNi0.5Co0.2Mn0.3O2 undoped Al-doped (∼0.01 at.%) materials for positive electrodes lithium batteries. We have found that characteristics these are quite similar from crystallographic point view. It was demonstrated Al substitution in doped preferred at Ni sites over Co sites, thermodynamic preference Al3+ substitutions follows order: Ni>Co>Mn. The lower capacity fading upon cycling...
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to study structural, magnetic electrochemical properties of prototype LiNiO2, LiCoO2, LiMnO2 at different Li-intercalation limits. We show that SCAN outperforms earlier popular combinations, providing results in considerably better agreement with experiment...
A promising route to produce olefins, the building blocks for plastics and chemicals, is nonoxidative dehydrogenation of alkanes on metal oxides, taking advantage Lewis acid–base surface functionalities oxides. However, how alkane activity depends strength site pairs still elusive. In this work, we provide fundamental insights into reaction mechanisms propane different facets γ-Al2O3 develop structure–activity relationships, using density functional theory calculations first-principles...
Developing suitable materials that can differentiate between chemically similar substances such as aliphatic and aromatic amines is challenging. Aliphatic vary considerably in size electronic properties despite possessing the same functional group. This makes entire separation process more tedious. Metal–organic frameworks known for their inherent permanent porosity be designed using appropriate building blocks lead to multifunctional materials. Here we utilize two Co-based MOFs...
Amongst a number of different cathode materials, the layered nickel-rich LiNiyCoxMn1−y−xO2 and integrated lithium-rich xLi2MnO3·(1 − x)Li[NiaCobMnc]O2 (a + b c = 1) have received considerable attention over last decade due to their high capacities ~195 ~250 mAh·g−1, respectively. Both materials are believed play vital role in development future electric vehicles, which makes them highly attractive for researchers from academia industry alike. The review at hand deals with both highlights...
<italic>In situ</italic>SAXS and population balance modeling (PBM) are used to discover the mechanism(s) of size focusing during Pd nanoparticle synthesis.
K-Mo<sub>2</sub>C/γ-Al<sub>2</sub>O<sub>3</sub> is a low-cost, high performance RWGS catalyst suitable for throughput CO<sub>2</sub> conversion into chemicals and fuels.
Terpene cyclases catalyze the highly stereospecific molding of polyisoprenes into terpenes, which are precursors to most known natural compounds. The isoprenoids formed via intricate chemical cascades employing rich, yet erratic, carbocation chemistry. It is currently not well understood how these biocatalysts achieve control. Here, we illustrate catalytic control exerted by trichodiene synthase, and in particular, discover two features that could be general tools adopted other terpenoid...
Abstract Lithium‐ion based rechargeable batteries are considered among the most promising battery technologies because of high energy‐ and power‐densities these electrochemical devices. Computational studies on lithium ion (LIBs) facilitate rationalization prediction many important experimentally observed properties, including atomic structure, thermal stability, electronic diffusion pathways, equilibrium cell voltage, activity, surface behavior electrode materials. In recent years, Ni, Co...
A recyclable iodine-catalyzed, highly atom-economical, scalable and green synthetic strategy is developed for the radical selenylative annulation of 2-alkynyl biaryls in water to access a variety selanyl PAHs polycyclic heteroaromatics.
Conjugated polymer frameworks (CPFs) have recently sparked tremendous research interest due to their broad potentials in various frontline application areas such as photocatalysis, sensing, gas storage, energy etc. These framework materials, without sidechains or functional groups on backbone, are generally insoluble common organic solvents and less solution processable for further device applications. There few reports metal-free electrocatalysis, especially oxygen evolution reaction (OER)...
Transition-metal-based systems show promising binding energy for hydrogen storage but suffer from clustering problem. The effect of light transition metal (M = Sc, Ti) decoration, boron substitution on the properties MOF-5, and problem metals has been investigated using ab initio density functional theory. Our results solid-tate calculations reveal that whereas Ti clusters strongly Sc atoms do not this when decorating MOF-5. Boron metal-decorated MOF-5 enhances interaction both with...
A carboxylic acid-containing terpyridine-based hydrogelator (TPPCA) is synthesized to afford a self-assembly induced TPPCA hydrogel, which was used as an all-in-one electrochrome in electrochromic devices (ECDs) demonstrate reversible transparent-to-black electrochromism with fast darkening and bleaching time of 8.3 s 9.5 s, respectively, high photopic coloration efficiency 65.8 cm2 C-1 optical memory. The ECD also revealed bluish-white quenched emission simultaneously under the -3.5 V 0...
In recent years, electrochemical reduction of CO2 to high-value chemicals and fuels using carbon-based two-dimensional materials has emerged as a promising alternative for reducing the atmospheric levels addressing global energy challenges. However, rationally tuning electronic structure these optimizing their catalytic performance remains great challenge. Herein, first-principles simulations, we investigate properties single atom (SA)-functionalized graphitic carbon nitride (g-C2N)...
Development of efficient and cost-effective catalysts for the dehydrogenation Ammonia-Borane (AB) has been a challenge which affects advancement hydrogen economy. Over last decades, pincer-type transition metal complexes are known to show promising results in catalyzing many chemical reactions ranging from CO2 reduction C-H bond activation. In this work we investigate ability high-valent Ni-III-Cl complex (complex 1) dehydrogenating AB at slightly higher than room temperature. Although...