Anoop Kumar Kushwaha

Indian Institute of Technology Bhubaneswar | IITBS · School of Basic Sciences

High‐voltage alkali metal‐ion batteries (AMIBs) require a non‐hazardous, low‐cost, and highly stable electrolyte with a large operating potential and rapid ion conductivity. Here, we have reported a halogen‐free high‐voltage electrolyte based on SiB11(BO)12⁻. Because of the weak π‐orbital interaction of −BO as well as the mixed covalent and ionic i...

Copper‐graphene (Cu/Gr) composite carries high thermal (κ) and electrical (σ) conductivities compared with pristine copper film/surface. For further improvement, strain is applied (compressive and tensile) and thickness is changed (of both copper and graphene). It is observed that electronic thermal conductivity (κe) and σ enhance from 320.72 to 86...

Corrosion of metal/steel is a major concern in terms of safety, durability, cost, and environment. We have studied a cost-effective, nontoxic, and environmentally friendly pyromellitic diimide (PMDI) compound as a corrosion inhibitor for galvanized steel through density functional theory. An atomic-scale engineering through the functionalization of...

In recent years, the applications of first-principles density functional theory (DFT) is diversified and expanded in a wide range due to the development of robust algorithms and more powerful computer systems. In general, DFT is used in condensed matter physics, chemistry, material science and biology to predict and interpret the behaviour of compl...

Protein splicing is a self-catalyzed event where the intervening sequence intein cleaves off, joining the flanking exteins together to generate a functional protein. Attempts have been made to regulate the splicing rate through variations in temperature, pH, and metals. Although metal-regulated protein splicing has been more captivating to research...

Protein splicing is a self-catalyzed event where the intervening sequence intein cleaves off, joining the flanking exteins together to generate a functional protein. Attempts have been made to regulate the splicing rate through variations in temperature, pH, and metals. Although metal-regulated protein splicing has been more captivating to research...

Chiral stirred optical and magnetic properties, through the doping of assembled ultrasmall metal clusters (AMCs), are promising discernment to rivet the molecule-like quantum devices. Here, the single manganese (Mn) atom doping and assembly of the gold cluster (Au8), leading to the chirality driven magnetism, has been achieved through a ligand-medi...

Owing to its high energy density, high specific capacity, and low self-discharge rate, the Li-ion battery (LIB) has been implemented in a wide area of applications starting from small electronic devices to large electric vehicles. However, the use of LIBs in electric vehicles has not yet been commercialized on a large scale due to the unavailabilit...

In the last two decades, very much efforts have been made to develop the next generation energy storage devices, which could be implement in electric vehicles. Therefore, in recent years, development of cheap and sustainable electrochemical energy storage system (e.g. lithium, sodium and potassium etc. ions batteries) is a hot topic for research. T...

High in-plane charge carrier mobility and long spin diffusion length makes graphene a unique material for spin-based devices. However, in a vertical graphene junction, the 2p z orbitals of carbon atoms in graphene can be tuned via suitable magnetic substrates; this would affect the spin injection into graphene. Here, a vertical spin switch has been...

The donor‐acceptor orbital interaction between the unoccupied orbital of Li⁺ and the lone pair of oxygen atoms in the carbonyl group of Li⁺‐carbonate complexes shows significant decrease on fluorination. This has been investigated through molecular orbital formalism based density functional theory. The fluorination process lowers the binding energy...

We have investigated here, the electronic and magnetic properties of grapheneenickel system by tight-binding mean-field approach. Strong hybridization between the 2pzorbital of graphene and 3dz2orbitalof nickel occurs when monolayer graphene is placed over a single layer of ferromagnetically ordered Ni(111) metal due to the excellent lattice matchi...

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with densit...

Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles requires further improvement due to their low specific power density which is an essential parameter and is closely related to the working potential windows of the batt...

Due to high in-plane charge carrier mobility with high electron velocity and long spin diffusion length, graphene guarantees as a completely unique material for devices with various applications. Unaffected 2pz orbitals of carbon atoms in graphene can be highly influenced by substrates and leads to tuning in electronic properties. We report here a...

Abstract: Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles are required further improvement due to their low specific power density. Several studies have found that related parameters can be taken care of by consideri...

The innate tendency to form dendritic growth promoted through cluster formation leading to the failure of a Li-ion battery system have drawn significant attention of the researchers towards the effective destabilization of the cluster growth through selective implementation of electrolytic media such as acetonitrile (MeCN). In the present work, usi...

Low negative electrode potential and high reactivity makes lithium (Li) ideal candidate for obtaining highest possible energy density among other materials. In this work we show a novel route with which the overall electrode potential could significantly be enhanced through selection of cluster size. Using first principles density functional theory...