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Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

Applied surface science, 2018-04, Vol.436, p.433-440

2018

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A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (12), p.853-854

2017

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As a single atom Pd outperforms Pt as the most active co-catalyst for photocatalytic H2 evolution

iScience, 2021-08, Vol.24 (8), p.102938-102938, Article 102938

2021

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The Local Coordination Effects on the Reactivity and Speciation of Active Sites in Graphene-Embedded Single-Atom Catalysts over Wide pH and Potential Range

Nanomaterials (Basel, Switzerland), 2022-12, Vol.12 (23), p.4309

2022

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Redrawing HER Volcano with Interfacial Processes—The Role of Hydrogen Spillover in Boosting H2 Evolution in Alkaline Media

Catalysts, 2023-01, Vol.13 (1), p.89

2023

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What Is the Real State of Single-Atom Catalysts under Electrochemical Conditions—From Adsorption to Surface Pourbaix Plots?

Catalysts, 2021-10, Vol.11 (10), p.1207

2021

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Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

C (Basel), 2023, Vol.9 (4), p.92

2023

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Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (2), p.858-865

2018

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Surface pourbaix plots of M@N4-graphene single-atom electrocatalysts from density functional theory thermodynamic modeling

Electrochimica acta, 2022-04, Vol.412, p.140155, Article 140155

2022

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The effect of surface modification by reduced graphene oxide on the electrocatalytic activity of nickel towards the hydrogen evolution reaction

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.26864-26874

2015

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Functionalized graphene for sodium battery applications: the DFT insights

Electrochimica acta, 2017-10, Vol.250, p.185-195

2017

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Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces

Physical chemistry chemical physics : PCCP, 2023-03, Vol.25 (11), p.7974-7985

2023

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Investigation of electrocatalytic activity on a N-doped reduced graphene oxide surface for the oxygen reduction reaction in an alkaline medium

International journal of hydrogen energy, 2018-07, Vol.43 (27), p.12129-12139

2018

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A general view on the reactivity of the oxygen-functionalized graphene basal plane

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (9), p.658-6586

2016

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Atomically Thin Metal Films on Foreign Substrates: From Lattice Mismatch to Electrocatalytic Activity

ACS catalysis, 2019-04, Vol.9 (4), p.3467-3481

2019

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Enhancement of hydrogen evolution reaction kinetics in alkaline media by fast galvanic displacement of nickel with rhodium – From smooth surfaces to electrodeposited nickel foams

Electrochimica acta, 2022-05, Vol.414, p.140214, Article 140214

2022

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Hydrogen Evolution Reaction-From Single Crystal to Single Atom Catalysts

Catalysts, 2020-03, Vol.10 (3), p.290

2020

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Improved catalysts for hydrogen evolution reaction in alkaline solutions through the electrochemical formation of nickel-reduced graphene oxide interface

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (20), p.13281-13293

2017

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Oxidized graphene as an electrode material for rechargeable metal-ion batteries – a DFT point of view

Electrochimica acta, 2015, Vol.176, p.1092-1099

2015

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Activation of Osmium by the Surface Effects of Hydrogenated TiO 2 Nanotube Arrays for Enhanced Hydrogen Evolution Reaction Performance

ACS applied materials & interfaces, 2023-07, Vol.15 (26), p.31459-31469

2023

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Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries – the impact of the computational scheme

Electrochimica acta, 2020-09, Vol.354, p.136735, Article 136735

2020

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Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (3), p.1524-1530

2018

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Activation of Osmium by the Surface Effects of Hydrogenated TiO2 Nanotube Arrays for Enhanced Hydrogen Evolution Reaction Performance

ACS applied materials & interfaces, 2023-07, Vol.15 (26), p.31459-31469

2023

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A study of ordered mesoporous carbon doped with Co and Ni as a catalyst of oxygen reduction reaction in both alkaline and acidic media

Surface & coatings technology, 2018-09, Vol.349, p.511-521

2018

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Sodium storage via single epoxy group on graphene – The role of surface doping

Electrochimica acta, 2019-02, Vol.297, p.523-528

2019

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Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications

As a single atom Pd outperforms Pt as the most active co-catalyst for photocatalytic H2 evolution

The Local Coordination Effects on the Reactivity and Speciation of Active Sites in Graphene-Embedded Single-Atom Catalysts over Wide pH and Potential Range

Redrawing HER Volcano with Interfacial Processes—The Role of Hydrogen Spillover in Boosting H2 Evolution in Alkaline Media

What Is the Real State of Single-Atom Catalysts under Electrochemical Conditions—From Adsorption to Surface Pourbaix Plots?

Density Functional Theory Analysis of the Impact of Boron Concentration and Surface Oxidation in Boron-Doped Graphene for Sodium and Aluminum Storage

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Surface pourbaix plots of M@N4-graphene single-atom electrocatalysts from density functional theory thermodynamic modeling

The effect of surface modification by reduced graphene oxide on the electrocatalytic activity of nickel towards the hydrogen evolution reaction

Functionalized graphene for sodium battery applications: the DFT insights

Theoretical analysis of electrochromism of Ni-deficient nickel oxide - from bulk to surfaces

Investigation of electrocatalytic activity on a N-doped reduced graphene oxide surface for the oxygen reduction reaction in an alkaline medium

A general view on the reactivity of the oxygen-functionalized graphene basal plane

Atomically Thin Metal Films on Foreign Substrates: From Lattice Mismatch to Electrocatalytic Activity

Enhancement of hydrogen evolution reaction kinetics in alkaline media by fast galvanic displacement of nickel with rhodium – From smooth surfaces to electrodeposited nickel foams

Hydrogen Evolution Reaction-From Single Crystal to Single Atom Catalysts

Improved catalysts for hydrogen evolution reaction in alkaline solutions through the electrochemical formation of nickel-reduced graphene oxide interface

Oxidized graphene as an electrode material for rechargeable metal-ion batteries – a DFT point of view

Activation of Osmium by the Surface Effects of Hydrogenated TiO 2 Nanotube Arrays for Enhanced Hydrogen Evolution Reaction Performance

Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries – the impact of the computational scheme

Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films

Activation of Osmium by the Surface Effects of Hydrogenated TiO2 Nanotube Arrays for Enhanced Hydrogen Evolution Reaction Performance

A study of ordered mesoporous carbon doped with Co and Ni as a catalyst of oxygen reduction reaction in both alkaline and acidic media

Sodium storage via single epoxy group on graphene – The role of surface doping

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