Ranjit Thapa
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Electronic and energy descriptors for SACs as tri-functional catalysts towards urea formation and unveiling the C–N coupling mechanism Open
TM single atom catalysts enable efficient CO 2 and NO 2 − co-reduction with suppressed HER. DFT screening of 30 electronic parameters identified a predictive descriptor strongly correlated with C–N coupling and ureas formation.
View article: Chromium Cation‐Induced Self‐Reconstruction of a Stable and High Performance Boride‐derived Electrocatalyst for Oxygen Evolution Reaction
Chromium Cation‐Induced Self‐Reconstruction of a Stable and High Performance Boride‐derived Electrocatalyst for Oxygen Evolution Reaction Open
The rational design of efficient electrocatalysts for the oxygen evolution reaction (OER), holds the key to advancing the overall electrolytic water splitting performance. Here, a scalable one‐pot synthesis of a stable chromium─iron nickel…
Acousto‐Electric Conversion by the Piezoelectric Nanogenerator of a Molecular Copper(II) Complex Open
The conversion of sound waves into electrical energy holds immense potential in various real‐life applications, particularly biomedical devices, smart security sensors, and noise pollution detectors. Yet, the field is largely underexplored…
Electrochemical Synthesis of Urea‐Ammonium‐Nitrate (UAN) Fertilizer via Dual Reduction of CO <sub>2</sub> and Nitrate Open
The urea‐ammonium‐nitrate (UAN) fertilizers are the optimal supply of nutrients, which promotes healthy plants and reduces the need for frequent applications. Using manganese phthalocyanine (MnPc) supported by amine‐functionalized graphene…
Ultrathin 2D Ni/Co Hydroxide Heterostructures for High Energy Density Flexible Microsupercapacitor Open
Assembling 2D ultrathin nanosheets into vertical heterostructures offers significant potential for advanced energy storage due to enhanced active sites, improved ion diffusion, and increased electrical conductivity, leading to superior ion…
View article: Boosting the Simultaneous Conversion of Glycerol and CO <sub>2</sub> to Lactate and Formate Using ZrO <sub>2</sub> ‐Supported NiO Catalyst
Boosting the Simultaneous Conversion of Glycerol and CO <sub>2</sub> to Lactate and Formate Using ZrO <sub>2</sub> ‐Supported NiO Catalyst Open
Glycerol, a by‐product of biodiesel production, and CO 2 , a major greenhouse gas, are abundant but underutilized feedstocks. Their simultaneous conversion into formic acid and lactic acid presents an innovative and sustainable approach to…
Harnessing Bio‐Inspired Axial Coordination to Boost Synergistic Effects for Enhanced Bifunctional Oxygen Electrocatalysis Open
Strategic alteration of the chelating atoms around the metal center can modify the electronic band structure of the electrocatalyst, improving its performance in oxygen evolution and reduction reactions (OER/ORR). Advancements in the devel…
Pyridinic‐N Seized Co in Biphasic Nanoarchitecture for Reversible Oxygen Electrocatalysis Enabling Longevous (>1200 h) Aqueous and Dual‐Anion Kosmotropic Electrolyte Stabilized High Power Quasisolid‐State Zn–Air Battery Open
Integration of different active sites by heterostructure engineering is pivotal to optimize the intrinsic activities of an oxygen electrocatalyst and much needed to enhance the performance of rechargeable Zn–air batteries (ZABs). Herein, a…
Harnessing self-powered and photoresponsive biomechanical activity sensors by exploring the piezo-phototronic effect in lead-free layered halide perovskite/PVDF composites Open
Harnessing self-powered and photoresponsive biomechanical activity sensors by exploring the piezo-phototronic effect in lead-free layered halide perovskite/PVDF composites.
Controlling electrocatalytic nitrate reduction efficiency by utilizing dπ–pπ interactions in parallel stacking molecular systems Open
The orientation of β-CuPc favours the overlap of central Cu with the N of parallel molecules, which is the reason behind high electrical conductivity and selectivity in NH 3 production via nitrate reduction, which is impossible in other po…
Investigation on the reaction of sulphur with Ag–Cu–Zn-Ge alloy: Experimental and computational study Open
Silver and its alloys undergo tarnishing with time, which is a black stain on the surface due to the formation of Ag2S. Developing a tarnish resistant Ag alloy was attempted by alloying Ag with elements that form a passive oxide layer on t…
Leveraging Soft Acid‐Base Interactions Alters the Pathway for Electrochemical Nitrogen Oxidation to Nitrate with High Faradaic Efficiency Open
Electrocatalytic nitrogen oxidation reaction (N 2 OR) offers a sustainable alternative to the conventional methods such as the Haber–Bosch and Ostwald oxidation processes for converting nitrogen (N 2 ) into high‐value‐added nitrate (NO 3 −…
Electronic Descriptor to Identify the Activity of SACs for E‐NRR and Effect of BF<sub>3</sub> as Electrolyte Ion Open
Electrochemical nitrogen reduction reaction (e‐NRR) is an eco‐friendly alternative approach to generate ammonia under ambient conditions, with very low power supply. But, developing of an efficient catalyst by suppressing parallel hydrogen…
Magneto-electrochemical ammonia synthesis: Boosting nitrite reduction activity by the optimized magnetic field induced in spin polarized system Open
Using low and optimized magnetic field along with electric field is a novel strategy to facilitate electrochemical nitrite reduction. Here, we report for the first time on the synthesis of ammonia via magneto-electrocatalytic methods that …
Engineering hydrophobic–aerophilic interfaces to boost N <sub>2</sub> diffusion and reduction through functionalization of fluorine in second coordination spheres Open
We engineered a catalyst via functionalization of fluorine in copper phthalocyanine grafted with graphene that forms a three-phase interface. This concept helps to suppress the parasitic HER process significantly with a high F.E. of NRR (4…
Anisotropic phenanthroline-based ruthenium polymers grafted on a titanium metal-organic framework for efficient photocatalytic hydrogen evolution Open
Conjugated polymers and titanium-based metal-organic framework (Ti-MOF) photocatalysts have demonstrated promising features for visible-light-driven hydrogen production. We report herein a strategy of anisotropic phenanthroline-based ruthe…
Oxygen Functionalization-Induced Charging Effect on Boron Active Sites for High-Yield Electrocatalytic NH3 Production Open
Ammonia has been recognized as the future renewable energy fuel because of its wide-ranging applications in H 2 storage and transportation sector. In order to avoid the environmentally hazardous Haber–Bosch process, recently, the third-gen…
View article: Modulation of Co-N4 active sites in 1D-2D heterostructure as bifunctional electrocatalyst for nitrate and nitrogen reduction reaction
Modulation of Co-N4 active sites in 1D-2D heterostructure as bifunctional electrocatalyst for nitrate and nitrogen reduction reaction Open
Ammonia (NH3) is a key agricultural component and a source of clean energy as a hydrogen mediator. Ammonia is produced by Haber Bosch process, resulting in massive energy consumption and severe environmental impact. It is a thriving challe…
Role of Intrinsic Defects in Enhancing the Photoabsorption Capability of CuZn<sub>2</sub>AlSe<sub>4</sub> Open
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 the past decade. Here, we propose quaternary semiconducting chalcog…
First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection Open
The diverse coordination environment on the surface of carbon-based nanomaterials contributes significantly to their unique adsorption properties. Here, we perform first-principles calculations to determine the sensitivity and selectivity …
Lewis acid–dominated aqueous electrolyte acting as co-catalyst and overcoming N <sub>2</sub> activation issues on catalyst surface Open
The growing demands for ammonia in agriculture and transportation fuel stimulate researchers to develop sustainable electrochemical methods to synthesize ammonia ambiently, to get past the energy-intensive Haber-Bosch process. However, the…
Hydrogen-Bonded Organic Framework Structure: A Metal-Free Electrocatalyst for the Evolution of Hydrogen Open
The hydrogen-bonded organic frameworks (HOFs) have gained significant attention due to their various alluring applications in the fascinating field of supramolecular chemistry. Herein, we report the electrocatalytic activity of HOFs toward…
Electrocatalytic Oxidation of Dinitrogen to Nitric Acid via Direct Ten–Electron Transfer Using Manganese Phthalocyanine Open
Ammonia produced through the energy intensive Haber–Bosch process, undergoes catalytic oxidation for the manufacture of commercial nitric acid in the age–old Ostwald process. This two–step energetically non–viable industrial process demand…
Descriptors and graphical construction for<i>in silico</i>design of efficient and selective single atom catalysts for the eNRR Open
Outline a screening protocol that uses density functional theory calculations to simultaneously optimize with respect to multiple criteria, thereby successfully identifying catalysts that are highly selective and also result in low overpot…