Supriti Dutta - Academia.edu (original) (raw)

Papers by Supriti Dutta

Research paper thumbnail of Bimetallic Zero-Valent Alloy with Measured High-Valent Surface States to Reinforce the Bifunctional Activity in Rechargeable Zinc-Air Batteries

ACS Sustainable Chemistry & Engineering, Oct 26, 2021

Research paper thumbnail of Anchoring boron on a covalent organic framework as an efficient single atom metal-free photo-electrocatalyst for nitrogen fixation: a first-principles analysis

Physical Chemistry Chemical Physics, 2022

Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we dem... more Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we demonstrate that N2 is activated by the synergistic effect of B and N. Alternating pathway is preferable with the limiting potential value of 0.13 V.

Research paper thumbnail of Boosting Photo-assisted efficient Electrochemical CO2 Reduction Reaction on Transition Metal Single-Atom Catalysts Supported on C6N6 nanosheet

Physical Chemistry Chemical Physics, 2023

Electrocatalytic as well as photocatalytic CO2 reduction reactions (CO2RR) on single transition m... more Electrocatalytic as well as photocatalytic CO2 reduction reactions (CO2RR) on single transition metal (TM = Fe/Co/Ni) supported C6N6 frameworks by first principles calculations.

Research paper thumbnail of Computational Insight into TM–N<sub><i>x</i></sub> Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions

ACS Physical Chemistry Au, Mar 25, 2022

Due to the energy crisis, development of bifunctional electrocatalysts for both oxygen evolution ... more Due to the energy crisis, development of bifunctional electrocatalysts for both oxygen evolution and reduction reactions is highly demanding. In this study, we have systematically investigated the bifunctional activity of metal (Co/Rh/Ir) and N co-doped graphene systems with varying N-dopant concentrations (TM–Nx@G, x = 0, 2, 4) using first-principles calculations. Charge transfer from the metal sites to the adsorbed intermediates and the adsorption free energy of the intermediates play important roles to help understand the potential-determining step and overpotential values for oxygen evolution reaction (OER)/oxygen reduction reaction (ORR). A dual volcano plot for all the systems using a common descriptor ΔGOH* has been constructed. We find that the systems having ΔGOH* values in the range of 0.40–0.70 eV can act as bifunctional electrocatalysts. Our study not only highlights the importance of metal and non-metal co-doped graphene as bifunctional catalysts but also can serve as a promising strategy for the design of efficient OER/ORR electrocatalysts.

Research paper thumbnail of Inverse ‘intra-lattice’ charge transfer in nickel–molybdenum dual electrocatalysts regulated by under-coordinating the molybdenum center

Chemical Science, 2023

Please note that technical editing may introduce minor changes to the text and/or graphics, which... more Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal's standard Terms & Conditions and the Ethical guidelines still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains.

Research paper thumbnail of Charge transfer modulated heterointerfaces for hydrogen production at all pH values

Journal of materials chemistry. A, Materials for energy and sustainability, 2022

A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP d... more A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP drives electrochemical hydrogen production with sustained durability for 10 days at −1 A cm−2 in alkaline and acidic pH, yielding ∼20 ml h−1 H2.

Research paper thumbnail of Tetrazine Based Covalent Organic Framework as a Promising Metal-Free Photo and Electro-Catalyst for HER

Catalysis Letters, Feb 1, 2022

Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy de... more Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy density and environmental friendliness. It is a very challenging task for the scientific community to develop cost-effective and earth-abundant catalysts for hydrogen evolution reaction (HER) to replace the platinum group metal-based electrocatalysts. Covalent Organic frameworks (COF) are recently emerged as efficient crystalline porous electrocatalysts for HER due to their enriched electronic properties and high thermal stabilities. In this work, with the help of density functional theory, we have predicted that Si, P, F doped tetrazine-COF can act as potential catalyst for HER. Our predicted model system (SiPF-tetrazine-COF) shows lower band gap of 0.87 eV, which improves the electrical conductivity of the material and facile charge transfer kinetics during HER. Moreover, this system can act as photocatalyst and exhibits superior HER catalytic activity with Gibbs free energy of atomic hydrogen (∆GH*) values being almost zero. This work not only provides efficient metal-free electrocatalyst and photocatalyst for HER under mild conditions but also helps in guiding the future development of more such COF-based materials for HER.

Research paper thumbnail of Lattice Mismatch Guided Nickel‐Indium Heterogeneous Alloy Electrocatalysts for Promoting the Alkaline Hydrogen Evolution

Angewandte Chemie, Mar 24, 2023

Research paper thumbnail of Transition from Dion–Jacobson hybrid layered double perovskites to 1D perovskites for ultraviolet to visible photodetection

Chemical Science

New lead-free perovskite phases with varying dimensionalities render them with diverse optoelectr... more New lead-free perovskite phases with varying dimensionalities render them with diverse optoelectronic properties from the ultraviolet to visible wavelength range.

Research paper thumbnail of Boosting Photo-assisted efficient Electrochemical CO2 Reduction Reaction on Transition Metal Single-Atom Catalysts Supported on C6N6 nanosheet

Physical Chemistry Chemical Physics

CO2 reduction into value-added chemicals turns out to be a promising and efficient approach to re... more CO2 reduction into value-added chemicals turns out to be a promising and efficient approach to resolve the increasing energy crisis and global warming. However, the catalytic efficiency of CO2 reduction...

Research paper thumbnail of Inverse ‘intra-lattice’ charge transfer in nickel–molybdenum dual electrocatalysts regulated by under-coordinating the molybdenum center

Chemical Science

An unorthodox intra-lattice ‘inverse’ charge transfer occurs from the undercoordinated Mo-center ... more An unorthodox intra-lattice ‘inverse’ charge transfer occurs from the undercoordinated Mo-center to neighbouring Ni-centers in the Ni73Mo alloy (−) and NiMo-hydroxide (+). The self-supported couple splits alkaline water at 1.48 V at 10 mA cm−2.

Research paper thumbnail of Lattice Mismatch Guided Nickel‐Indium Heterogeneous Alloy Electrocatalysts for Promoting the Alkaline Hydrogen Evolution

Angewandte Chemie International Edition

Research paper thumbnail of Modification of sulfhydryl groups of interleukin-8 (IL-8) receptor impairs binding of IL-8 and IL-8-mediated chemotactic response of human polymorphonuclear neutrophils

Journal of Biological Chemistry, 1993

Interleukin-8 (IL-8), a monocyte-derived neutrophil chemotactic agent, has a potential role in th... more Interleukin-8 (IL-8), a monocyte-derived neutrophil chemotactic agent, has a potential role in the regulation of inflammatory responses. The specific receptor for IL-8 has been identified and characterized on the surface of human neutrophils (Samanta, A. K., Oppenheim,

Research paper thumbnail of Charge transfer modulated heterointerfaces for hydrogen production at all pH values

Journal of Materials Chemistry A

A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP d... more A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP drives electrochemical hydrogen production with sustained durability for 10 days at −1 A cm−2 in alkaline and acidic pH, yielding ∼20 ml h−1 H2.

Research paper thumbnail of Urea Production on Metal‐Free Dual Silicon Doped C 9 N 4 Nanosheet Under Ambient Conditions by Electrocatalysis: A First Principles Study

Research paper thumbnail of Regioselective ring-opening of epoxides towards Markovnikov alcohols: a metal-free catalytic approach using abnormal N-heterocyclic carbene

Chemical Communications

This work highlights the metal-free Markovnikov ring-opening of epoxides using a nucleophilic abn... more This work highlights the metal-free Markovnikov ring-opening of epoxides using a nucleophilic abnormal N-heterocyclic carbene (aNHC).

Research paper thumbnail of Novel design of single transition metal atoms anchored on C6N6 nanosheet for electrochemical and photochemical N2 reduction to Ammonia

Research paper thumbnail of Computational Insight into TM–N<sub><i>x</i></sub> Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions

ACS Physical Chemistry Au, Mar 25, 2022

Research paper thumbnail of Tetrazine Based Covalent Organic Framework as a Promising Metal-Free Photo and Electro-Catalyst for HER

Catalysis Letters, 2022

Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy de... more Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy density and environmental friendliness. It is a very challenging task for the scientific community to develop cost-effective and earth-abundant catalysts for hydrogen evolution reaction (HER) to replace the platinum group metal-based electrocatalysts. Covalent Organic frameworks (COF) are recently emerged as efficient crystalline porous electrocatalysts for HER due to their enriched electronic properties and high thermal stabilities. In this work, with the help of density functional theory, we have predicted that Si, P, F doped tetrazine-COF can act as potential catalyst for HER. Our predicted model system (SiPF-tetrazine-COF) shows lower band gap of 0.87 eV, which improves the electrical conductivity of the material and facile charge transfer kinetics during HER. Moreover, this system can act as photocatalyst and exhibits superior HER catalytic activity with Gibbs free energy of atomic hydrogen (∆GH*) values being almost zero. This work not only provides efficient metal-free electrocatalyst and photocatalyst for HER under mild conditions but also helps in guiding the future development of more such COF-based materials for HER.

Research paper thumbnail of Anchoring boron on a covalent organic framework as an efficient single atom metal-free photo-electrocatalyst for nitrogen fixation: a first-principles analysis

Physical Chemistry Chemical Physics

Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we dem... more Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we demonstrate that N2 is activated by the synergistic effect of B and N. Alternating pathway is preferable with the limiting potential value of 0.13 V.

Research paper thumbnail of Bimetallic Zero-Valent Alloy with Measured High-Valent Surface States to Reinforce the Bifunctional Activity in Rechargeable Zinc-Air Batteries

ACS Sustainable Chemistry & Engineering, Oct 26, 2021

Research paper thumbnail of Anchoring boron on a covalent organic framework as an efficient single atom metal-free photo-electrocatalyst for nitrogen fixation: a first-principles analysis

Physical Chemistry Chemical Physics, 2022

Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we dem... more Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we demonstrate that N2 is activated by the synergistic effect of B and N. Alternating pathway is preferable with the limiting potential value of 0.13 V.

Research paper thumbnail of Boosting Photo-assisted efficient Electrochemical CO2 Reduction Reaction on Transition Metal Single-Atom Catalysts Supported on C6N6 nanosheet

Physical Chemistry Chemical Physics, 2023

Electrocatalytic as well as photocatalytic CO2 reduction reactions (CO2RR) on single transition m... more Electrocatalytic as well as photocatalytic CO2 reduction reactions (CO2RR) on single transition metal (TM = Fe/Co/Ni) supported C6N6 frameworks by first principles calculations.

Research paper thumbnail of Computational Insight into TM–N<sub><i>x</i></sub> Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions

ACS Physical Chemistry Au, Mar 25, 2022

Due to the energy crisis, development of bifunctional electrocatalysts for both oxygen evolution ... more Due to the energy crisis, development of bifunctional electrocatalysts for both oxygen evolution and reduction reactions is highly demanding. In this study, we have systematically investigated the bifunctional activity of metal (Co/Rh/Ir) and N co-doped graphene systems with varying N-dopant concentrations (TM–Nx@G, x = 0, 2, 4) using first-principles calculations. Charge transfer from the metal sites to the adsorbed intermediates and the adsorption free energy of the intermediates play important roles to help understand the potential-determining step and overpotential values for oxygen evolution reaction (OER)/oxygen reduction reaction (ORR). A dual volcano plot for all the systems using a common descriptor ΔGOH* has been constructed. We find that the systems having ΔGOH* values in the range of 0.40–0.70 eV can act as bifunctional electrocatalysts. Our study not only highlights the importance of metal and non-metal co-doped graphene as bifunctional catalysts but also can serve as a promising strategy for the design of efficient OER/ORR electrocatalysts.

Research paper thumbnail of Inverse ‘intra-lattice’ charge transfer in nickel–molybdenum dual electrocatalysts regulated by under-coordinating the molybdenum center

Chemical Science, 2023

Please note that technical editing may introduce minor changes to the text and/or graphics, which... more Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal's standard Terms & Conditions and the Ethical guidelines still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains.

Research paper thumbnail of Charge transfer modulated heterointerfaces for hydrogen production at all pH values

Journal of materials chemistry. A, Materials for energy and sustainability, 2022

A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP d... more A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP drives electrochemical hydrogen production with sustained durability for 10 days at −1 A cm−2 in alkaline and acidic pH, yielding ∼20 ml h−1 H2.

Research paper thumbnail of Tetrazine Based Covalent Organic Framework as a Promising Metal-Free Photo and Electro-Catalyst for HER

Catalysis Letters, Feb 1, 2022

Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy de... more Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy density and environmental friendliness. It is a very challenging task for the scientific community to develop cost-effective and earth-abundant catalysts for hydrogen evolution reaction (HER) to replace the platinum group metal-based electrocatalysts. Covalent Organic frameworks (COF) are recently emerged as efficient crystalline porous electrocatalysts for HER due to their enriched electronic properties and high thermal stabilities. In this work, with the help of density functional theory, we have predicted that Si, P, F doped tetrazine-COF can act as potential catalyst for HER. Our predicted model system (SiPF-tetrazine-COF) shows lower band gap of 0.87 eV, which improves the electrical conductivity of the material and facile charge transfer kinetics during HER. Moreover, this system can act as photocatalyst and exhibits superior HER catalytic activity with Gibbs free energy of atomic hydrogen (∆GH*) values being almost zero. This work not only provides efficient metal-free electrocatalyst and photocatalyst for HER under mild conditions but also helps in guiding the future development of more such COF-based materials for HER.

Research paper thumbnail of Lattice Mismatch Guided Nickel‐Indium Heterogeneous Alloy Electrocatalysts for Promoting the Alkaline Hydrogen Evolution

Angewandte Chemie, Mar 24, 2023

Research paper thumbnail of Transition from Dion–Jacobson hybrid layered double perovskites to 1D perovskites for ultraviolet to visible photodetection

Chemical Science

New lead-free perovskite phases with varying dimensionalities render them with diverse optoelectr... more New lead-free perovskite phases with varying dimensionalities render them with diverse optoelectronic properties from the ultraviolet to visible wavelength range.

Research paper thumbnail of Boosting Photo-assisted efficient Electrochemical CO2 Reduction Reaction on Transition Metal Single-Atom Catalysts Supported on C6N6 nanosheet

Physical Chemistry Chemical Physics

CO2 reduction into value-added chemicals turns out to be a promising and efficient approach to re... more CO2 reduction into value-added chemicals turns out to be a promising and efficient approach to resolve the increasing energy crisis and global warming. However, the catalytic efficiency of CO2 reduction...

Research paper thumbnail of Inverse ‘intra-lattice’ charge transfer in nickel–molybdenum dual electrocatalysts regulated by under-coordinating the molybdenum center

Chemical Science

An unorthodox intra-lattice ‘inverse’ charge transfer occurs from the undercoordinated Mo-center ... more An unorthodox intra-lattice ‘inverse’ charge transfer occurs from the undercoordinated Mo-center to neighbouring Ni-centers in the Ni73Mo alloy (−) and NiMo-hydroxide (+). The self-supported couple splits alkaline water at 1.48 V at 10 mA cm−2.

Research paper thumbnail of Lattice Mismatch Guided Nickel‐Indium Heterogeneous Alloy Electrocatalysts for Promoting the Alkaline Hydrogen Evolution

Angewandte Chemie International Edition

Research paper thumbnail of Modification of sulfhydryl groups of interleukin-8 (IL-8) receptor impairs binding of IL-8 and IL-8-mediated chemotactic response of human polymorphonuclear neutrophils

Journal of Biological Chemistry, 1993

Interleukin-8 (IL-8), a monocyte-derived neutrophil chemotactic agent, has a potential role in th... more Interleukin-8 (IL-8), a monocyte-derived neutrophil chemotactic agent, has a potential role in the regulation of inflammatory responses. The specific receptor for IL-8 has been identified and characterized on the surface of human neutrophils (Samanta, A. K., Oppenheim,

Research paper thumbnail of Charge transfer modulated heterointerfaces for hydrogen production at all pH values

Journal of Materials Chemistry A

A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP d... more A self-supported heterostructure has been created where the charge transfer from NiV-LDH to CoP drives electrochemical hydrogen production with sustained durability for 10 days at −1 A cm−2 in alkaline and acidic pH, yielding ∼20 ml h−1 H2.

Research paper thumbnail of Urea Production on Metal‐Free Dual Silicon Doped C 9 N 4 Nanosheet Under Ambient Conditions by Electrocatalysis: A First Principles Study

Research paper thumbnail of Regioselective ring-opening of epoxides towards Markovnikov alcohols: a metal-free catalytic approach using abnormal N-heterocyclic carbene

Chemical Communications

This work highlights the metal-free Markovnikov ring-opening of epoxides using a nucleophilic abn... more This work highlights the metal-free Markovnikov ring-opening of epoxides using a nucleophilic abnormal N-heterocyclic carbene (aNHC).

Research paper thumbnail of Novel design of single transition metal atoms anchored on C6N6 nanosheet for electrochemical and photochemical N2 reduction to Ammonia

Research paper thumbnail of Computational Insight into TM–N<sub><i>x</i></sub> Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions

ACS Physical Chemistry Au, Mar 25, 2022

Research paper thumbnail of Tetrazine Based Covalent Organic Framework as a Promising Metal-Free Photo and Electro-Catalyst for HER

Catalysis Letters, 2022

Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy de... more Hydrogen production is very demanding for alternative hydrocarbon fuels due to its high energy density and environmental friendliness. It is a very challenging task for the scientific community to develop cost-effective and earth-abundant catalysts for hydrogen evolution reaction (HER) to replace the platinum group metal-based electrocatalysts. Covalent Organic frameworks (COF) are recently emerged as efficient crystalline porous electrocatalysts for HER due to their enriched electronic properties and high thermal stabilities. In this work, with the help of density functional theory, we have predicted that Si, P, F doped tetrazine-COF can act as potential catalyst for HER. Our predicted model system (SiPF-tetrazine-COF) shows lower band gap of 0.87 eV, which improves the electrical conductivity of the material and facile charge transfer kinetics during HER. Moreover, this system can act as photocatalyst and exhibits superior HER catalytic activity with Gibbs free energy of atomic hydrogen (∆GH*) values being almost zero. This work not only provides efficient metal-free electrocatalyst and photocatalyst for HER under mild conditions but also helps in guiding the future development of more such COF-based materials for HER.

Research paper thumbnail of Anchoring boron on a covalent organic framework as an efficient single atom metal-free photo-electrocatalyst for nitrogen fixation: a first-principles analysis

Physical Chemistry Chemical Physics

Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we dem... more Anchoring boron atom on Tp-bpy-COF can effectively reduce N2 to NH3. With the help of DFT, we demonstrate that N2 is activated by the synergistic effect of B and N. Alternating pathway is preferable with the limiting potential value of 0.13 V.