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Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: the role of dopant and water in activity and catalytic de-poisoning

Journal of materials chemistry. A, Materials for energy and sustainability, , Vol.2 (32), p.12812-12820

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Advanced catalyst

Catalysis today, 2021-06, Vol.370, p.1-1

Thapa, Ranjit

2021

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Optimizing CO2RR selectivity on single atom catalysts using graphical construction and identification of energy descriptor

Carbon (New York), 2023-05, Vol.208, p.330-337

2023

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Promoting reactivity of graphene based catalysts to achieve LH mechanism for CO oxidation

Catalysis today, 2021-06, Vol.370, p.142-150

2021

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Identification of Borophosphene/graphene heterostructure as anode for Li-ion Batteries and its origin

Journal of power sources, 2023-05, Vol.566, p.232947, Article 232947

2023

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Anisotropic phenanthroline-based ruthenium polymers grafted on a titanium metal-organic framework for efficient photocatalytic hydrogen evolution

Communications chemistry, 2022-12, Vol.5 (1), p.165-165, Article 165

2022

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Identification of ORR activity of random graphene-based systems using the general descriptor and predictive model equation

Carbon (New York), 2023-01, Vol.201, p.703-711

2023

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Origin of pure and C doped borophene stability and its activity for OER

Applied surface science, 2022-02, Vol.574, p.151613, Article 151613

2022

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Strategic Modulation of Target-Specific Isolated Fe,Co Single-Atom Active Sites for Oxygen Electrocatalysis Impacting High Power Zn–Air Battery

ACS nano, 2022-05, Vol.16 (5), p.7890-7903

2022

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C2 Product Formation over the C1 Product and HER on the 111 Plane of Specific Cu Alloy Nanoparticles Identified through Multiparameter Optimization

Inorganic chemistry, 2024-01, Vol.63 (2), p.1462-1470

2024

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Descriptors and graphical construction for in silico design of efficient and selective single atom catalysts for the eNRR

Chemical science (Cambridge), 2022-08, Vol.13 (34), p.10003-10010

2022

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One-pot solvothermal synthesis of Co2P nanoparticles: An efficient HER and OER electrocatalysts

International journal of hydrogen energy, 2021-06, Vol.46 (42), p.21924-21938

2021

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Scalable Production of Cobalt Phthalocyanine Nanotubes: Efficient and Robust Hollow Electrocatalyst for Ammonia Synthesis at Room Temperature

ACS nano, 2021-03, Vol.15 (3), p.5230-5239

2021

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Influence of enolate/epoxy configuration, doping and vacancy on the catalytic activity of graphene

RSC advances, 2015, Vol.5 (113), p.93215-93225

2015

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Advanced electrocatalysts for NRR and HER: Experimental and computational design and development

Catalysis today, 2024-01, Vol.425, p.114295, Article 114295

2024

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First-principles identification of interface effect on Li storage capacity of C3N/graphene multilayer heterostructure

Journal of colloid and interface science, 2022-03, Vol.610, p.80-88

2022

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Controlled Loading of MoS2 on Hierarchical Porous TiO2 for Enhanced Photocatalytic Hydrogen Evolution

Journal of physical chemistry. C, 2021-06, Vol.125 (22), p.11950-11962

2021

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Understanding the Site‐Selective Electrocatalytic Co‐Reduction Mechanism for Green Urea Synthesis Using Copper Phthalocyanine Nanotubes

Advanced functional materials, 2022-08, Vol.32 (31), p.n/a

2022

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First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid

The journal of physical chemistry letters, 2012-10, Vol.3 (20), p.3065-3069

2012

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CO oxidation on Pt based binary and ternary alloy nanocatalysts: Reaction pathways and electronic descriptor

Applied surface science, 2020-10, Vol.528, p.146964, Article 146964

2020

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Computationally exploring the role of S-dopant and S-linker in activating the catalytic efficiency of graphene quantum dot for ORR

Catalysis today, 2021-06, Vol.370, p.36-45

2021

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Synergetic effect of localized and delocalized π electron on Li storage properties of Si/C heterostructures

Carbon (New York), 2021-01, Vol.171, p.257-264

2021

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Structural and Electronic Descriptors of Catalytic Activity of Graphene‐Based Materials: First‐Principles Theoretical Analysis

Small (Weinheim an der Bergstrasse, Germany), 2018-03, Vol.14 (10), p.n/a

2018

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2D/3D heterostructure of h-BN/reduced graphite oxide as a remarkable electrode Material for supercapacitor

Journal of power sources, 2020-12, Vol.479, p.229092, Article 229092

2020

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Iron phthalocyanine hollow architecture enabled ammonia production via nitrate reduction to achieve 100 % Faradaic efficiency

Applied catalysis. B, Environmental, 2024-04, Vol.343, p.123580, Article 123580

2024

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Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: the role of dopant and water in activity and catalytic de-poisoning

Advanced catalyst

Optimizing CO2RR selectivity on single atom catalysts using graphical construction and identification of energy descriptor

Promoting reactivity of graphene based catalysts to achieve LH mechanism for CO oxidation

Identification of Borophosphene/graphene heterostructure as anode for Li-ion Batteries and its origin

Anisotropic phenanthroline-based ruthenium polymers grafted on a titanium metal-organic framework for efficient photocatalytic hydrogen evolution

Identification of ORR activity of random graphene-based systems using the general descriptor and predictive model equation

Origin of pure and C doped borophene stability and its activity for OER

Strategic Modulation of Target-Specific Isolated Fe,Co Single-Atom Active Sites for Oxygen Electrocatalysis Impacting High Power Zn–Air Battery

C2 Product Formation over the C1 Product and HER on the 111 Plane of Specific Cu Alloy Nanoparticles Identified through Multiparameter Optimization

Descriptors and graphical construction for in silico design of efficient and selective single atom catalysts for the eNRR

One-pot solvothermal synthesis of Co2P nanoparticles: An efficient HER and OER electrocatalysts

Scalable Production of Cobalt Phthalocyanine Nanotubes: Efficient and Robust Hollow Electrocatalyst for Ammonia Synthesis at Room Temperature

Influence of enolate/epoxy configuration, doping and vacancy on the catalytic activity of graphene

Advanced electrocatalysts for NRR and HER: Experimental and computational design and development

First-principles identification of interface effect on Li storage capacity of C3N/graphene multilayer heterostructure

Controlled Loading of MoS2 on Hierarchical Porous TiO2 for Enhanced Photocatalytic Hydrogen Evolution

Understanding the Site‐Selective Electrocatalytic Co‐Reduction Mechanism for Green Urea Synthesis Using Copper Phthalocyanine Nanotubes

First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid

CO oxidation on Pt based binary and ternary alloy nanocatalysts: Reaction pathways and electronic descriptor

Computationally exploring the role of S-dopant and S-linker in activating the catalytic efficiency of graphene quantum dot for ORR

Synergetic effect of localized and delocalized π electron on Li storage properties of Si/C heterostructures

Structural and Electronic Descriptors of Catalytic Activity of Graphene‐Based Materials: First‐Principles Theoretical Analysis

2D/3D heterostructure of h-BN/reduced graphite oxide as a remarkable electrode Material for supercapacitor

Iron phthalocyanine hollow architecture enabled ammonia production via nitrate reduction to achieve 100 % Faradaic efficiency

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