Naga Venkateswara Rao Nulakani

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Naga Venkateswara Rao verified their affiliation via an institutional email.

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• Ph.D
• Post Doctoral Fellow at Khalifa University

The fascinating feature of metal–organic frameworks is that they can respond to external stimuli, unlike other inorganic materials. This feature corresponds to the framework’s flexibility, which originates with the long-range crystalline order of the framework accompanied by cooperative structural transformability. We have synthesized a novel metal...

The increasing global energy demand and environmental pollution necessitate the development of alternative, sustainable energy sources. Hydrogen production through electrochemical methods offers a carbon‐free energy solution. In this study, we have designed novel boron nitride analogues (BNyne) and investigated their stability and electronic proper...

The combustion of fossil fuels releases substantial amounts of nitric oxide (NO), posing serious environmental and health risks. Addressing NO pollution effectively is, therefore, a pressing need. Conversion of NO into valuable chemicals is an appealing strategy with dual benefits, including waste utilization and sustainable energy transformation....

Aminomethanol is released into the atmosphere through various sources, including biomass burning. In this study, we have expounded the chemical kinetics of aminomethanol in the reaction pathways initiated by the hydroxyl radical ( O ˙ H) with the aid of ab initio//density functional theory (DFT) i.e., coupled-cluster theory (CCSD(T))//hybrid-DFT (M...

Topological semimetals (TSMs) with nodal flexible-surfaces currently garner paramount importance due to their exceptional electronic properties. However, nodal flat-surfaces and nodal spheres have only been observed in a few quantum...

In the present study, a novel and unconventional two‐dimensional (2D) material with Dirac electronic features has been designed using sulflower with the help of density functional theory methods and first principles calculations. This 2D material comprises of hetero atoms (C, S) and belongs to the tetragonal lattice with P4/nmm space group. Scrutin...

The boron-pnictogen (BX, X = N, P, As, Sb) materials share structural characteristics with the aesthetically pleasing architectures of carbon allotropes in most cases. Recently, a two-dimensional (2D) metallic carbon allotrope (biphenylene) has been synthesized using experimental methods. In the present study, we have examined structural stabilitie...

Generally, graphynes have been generated by the insertion of acetylenic content (−C≡C−) in the graphene network in different ratios. Also, several aesthetically pleasing architectures of two‐dimensional (2D) flatlands have been reported with the incorporation of acetylenic linkers between the heteroatomic constituents. Prompted by the experimental...

Covalent stitching of dissimilar semi-infinite two-dimensional (2D) nanosheets as the lateral heterostructures is relatively rare due to the various challenges involved in the experimental synthesis. In this study, we have integrated the graphene and borophene monolayers and created a series of lateral heterostructures inspired by their recent expe...

Two-dimensional (2D) Dirac materials have received tremendous attention due to their potential applications in spintronics and energy applications. Motivated by recent experimental synthesis of a carbon nitride network with a C22N4 stoichiometry, the N-doped graphdiyne, or pyrazinoquinoxaline-based graphdiyne (PQ-GDY), we studied the electronic and...

Multi-ion batteries and supercapacitors are promising as energy storage devices. However, the intercalation/deintercation of various cations on the electrodes in the hybrid electrolytes is not clearly understood. Herein, the selectivity of different cations (viz., K+, Na+, Li+) in hybrid aqueous electrolytes based on hierarchical 2H-phase MoS2 is i...

In this study, a novel form of three-dimensional (3D) porous carbon allotropes (superprismane) was predicted and its thermal, mechanical as well as electronic properties were evaluated by means of first-principle density functional theory based calculations. Calculated cohesive energy (Ecoh), bulk modulus (B), shear modulus (G), Young’s modulus (E)...

In this study, we have predicted four novel analogues of β-graphyne using the density functional theory based first-principles calculations. Geometrical parameters, thermodynamic stabilities, energetic favorability and electronic properties of these four novel two-dimensional (2D) materials have been investigated to assess the structural stability...

Abstract The present work relates to the design, synthesis and analysis of amine based reagents for enhanced iron ore-gangue separation using the adsorption (or interaction) energy and flotation experiments of minerals with cationic reagent. The novel Polyamine based cationic collector is modelled and synthesised followed by testing in a lab scale...

In the present investigation, we have proposed a novel form of two-dimensional (2D) carbon allotropes with the aid of first-principle density functional theory-based calculations. The carbon polymorph is mainly composed of carbon pentagons (cp) and acetylenic linkers and hence named cp-graphyne. This 2D material is energetically more preferable tha...

α-, β-, γ- and 6,6,12-graphynes are well established one atom thick two-dimensional (2D) materials in the graphyne family. These 2D sheets have been mainly designed by incorporating an acetylenic linker (−C≡C−) in graphene with different ratios. The graphdiynes and their higher order 2D architectures have also been studied to elucidate the effect o...

In this study, two novel forms of two-dimensional (2D) carbon frameworks (named as coro-graphene (CG) and circumcoro-graphyne (CCG)) were designed with the help of First-Principles Density Functional Theory based calculations using the PBE-GGA level of theory employing a plane wave basis set. Both CG and CCG exhibit the space group p6/mmm which is...

In this density functional theory based investigation, we have modelled and studied the adsorption behaviour of guanidinium cations and substituted (phenyl, methoxy phenyl, nitro phenyl and di-nitro phenyl) guanidinium cationic collectors on the basal surfaces of kaolinite and goethite. The adsorption behaviour is assessed in three different media,...