41 citations · 160 across the 20 of their papers we have counts for
22 papers
2D Monolayer Molybdenum (IV) Telluride TMD: An Efficient Electrocatalyst for Hydrogen Evolution Reaction
Vikash Kumar, Srimanta Pakhira
An electrocatalyst is needed to efficiently lower the reaction barriers to produce hydrogen through the H2 evolution reaction (HER). Recently, two-dimensional transition metal dich…
Nitrogen-monovacancy (VN) Hexagonal Boron Nitride 2D Monolayer Material as an Efficient Electrocatalyst for CO2 Reduction Reaction
Lokesh Yadav, Srimanta Pakhira
The conversion of waste carbon dioxide (CO2) gas into valuable products and fuels through an electrocatalytic CO2 reduction reaction (CO2RR) is a promising approach. The sluggish k…
Synergistic Niobium Doped Two-Dimensional Zirconium Diselenide: An Efficient Electrocatalyst for O Reduction Reaction
Ashok Singh, Srimanta Pakhira
The development of high-activity and low-price cathodic catalysts to facilitate the electrochemical sluggish O reduction reaction (ORR) is very important to achieve the commerc…
Designing of Organic Bridging Linkers of Metal-Organic Frameworks for Enhanced Carbon Dioxide Adsorption
Kahkasha Parveen, Srimanta Pakhira
The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture metho…
Electrocatalytic Performance of 2D Monolayer WSeTe Janus Transition Metal Dichalcogenide for Highly Efficient H2 Evolution Reaction
Vikash Kumar, Shrish Nath Upadhyay, Dikeshwar Halba +1
Now-a-days, the development of clean and green energy sources is the prior interest of research due to increasing global energy demand and extensive usage of fossil fuels that crea…
Platinum-absorbed Defective 2D Monolayer Boron Nitride: A Promising Electrocatalyst for O2 Reduction Reaction
Lokesh Yadav, Srimanta Pakhira
The large bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds…
Nanostructured Pt-Doped 2D MoSe: An Efficient Bifunctional Electrocatalyst for both Hydrogen Evolution and Oxygen Reduction Reactions
Shrish Nath Upadhyay, Srimanta Pakhira
TMDs are a new family of 2D materials with features that make them appealing for potential applications in nanomaterials science and engineering. Although, the edges of the 2D TMDs…
Efficient Electrocatalytic H2 Evolution Mediated by 2D Janus MoSSe Transition Metal Dichalcogenide
Srimanta Pakhira, Shrish Nath Upadhyay
Recently, 2D JTMDs with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybri…
Revealing the Superior Electrocatalytic Performance of 2D Monolayer WSe Transition Metal Dichalcogenide for Efficient H Evolution Reaction
Srimanta Pakhira, Vikash Kumar
H evolution reaction (HER) requires an electrocatalyst to reduce the reaction barriers for the efficient production of H. Platinum-group metal (PGM) elements such as Pt, Pd…
A Theoretical and Computational Study of H Physisorption on Covalent Organic Framework Linkers and Metalated Linkers: A Strategy to Enhance Binding Strength
Nilima Sinha, Srimanta Pakhira
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to sto…
Unveiling the Role of 2D Monolayer Mn-doped MoS Material: Toward an Efficient Electrocatalyst for H Evolution Reaction
Joy Ekka, Shrish Nath Upadhyay, Frerich J. Keil +1
Two-dimensional (2D) monolayer pristine MoS transition metal dichalcogenide (TMD) is the most studied material because of its promising aspects as nonprecious electrocatalyst f…
Relativistic Quantum Calculations to Understand the Contribution of f-Orbitals and Chemical Bonding of Actinides with Organic Ligands
Andy D. Zapata-Escobar, Srimanta Pakhira, Joaquin Barroso-Flores +2
The nuclear waste problem is one of the main interests of the rare earth and actinide elements chemistry. Studies of Actinide-containing compounds are at the frontier of the applic…
2D Mn Doped MoS: An Efficient Electrocatalyst for Hydrogen Evolution Reaction
Joy Ekka, Shrish Nath Upadhyay, Verma Bunty Sardar +1
Earth-abundant two-dimensional (2D) pristine transition metal dichalcogenides (TMDs) have emerged as a superlative class of materials for several applications in electronic devices…
The Quantum Nature in the Interaction of Molecular Hydrogen with Porous Materials: Implications for Practical Hydrogen Storage
Srimanta Pakhira, Jose L. Mendoza-Cortes
The storage of hydrogen (H) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H storage at mild condition remain…
Reaction Mechanism of the Selective Reduction of CO to CO by a Tetraaza [CoNH] Complex in the Presence of Protons
Alejandro J. Garza, Srimanta Pakhira, Alexis T. Bell +2
The tetraaza [CoNH] complex (\textbf{1}) is remarkable for its ability to selectively reduce CO to CO with 45\% Faradaic efficiency and a CO to H rat…
Apically Dominant Mechanism for Improving Catalytic Activities of N-Doped Carbon Nanotube Arrays in Rechargeable Zinc-Air Battery
Wenhan Niu, Srimanta Pakhira, Kyle Marcus +3
The oxygen reduction (ORR) and oxygen evolution reactions (OER) in Zn-air batteries (ZABs) require highly efficient, cost-effective and stable electrocatalysts as replacements to t…
Tuning the Dirac Cone of Bilayer and Bulk Structure Graphene by Intercalating First Row Transition Metals using First Principles Calculations
Srimanta Pakhira, Jose L. Mendoza-Cortes
Modern nanoscience has focused on two-dimensional (2D) layer structure materials which have garnered tremendous attention due to their unique physical, chemical and electronic prop…
Iron Intercalation in Covalent-Organic Frameworks: A Promising Approach for Semiconductors
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-c…
Dirac Cone in two dimensional bilayer graphene by intercalation with V, Nb, and Ta transition metals
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
Bilayer graphene (BLG) is semiconductor whose band gap and properties can be tuned by various methods such as doping or applying gate voltage. Here, we show how to tune electronic…
Iron Intercalated Covalent-Organic Frameworks: First Crystalline Porous Thermoelectric Materials
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-c…
Low temperature synthesis of heterostructures of transition metal dichalcogenide alloys (WxMo1-xS2) and graphene with superior catalytic performance for hydrogen evolution
Yu Lei, Srimanta Pakhira, Kazunori Fujisawa +12
Large-area (cm) films of vertical heterostructures formed by alternating graphene and transition-metal dichalcogenide(TMD) alloys are obtained by wet chemical routes foll…
An Alternative Strategy to Control the Electronic Properties of Bilayer Graphene: Semi-metal to Metal Transition and a 2D Material with Dirac Cone
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
The AB-stacked bilayer graphene (BLG) is a pure semiconductor whose band gap and properties can be tuned by various methods such as doping or applying gate voltage. Here we show an…