Reactivity Screening of Single Atoms on Modified Graphene Surface: From Formation and Scaling Relations to Catalytic Activity

Comparative Catalytic Activity of Graphene Imperfections in Oxygen Reduction Reaction

(2020) Sergey V. Doronin et al.   Journal of Physical Chemistry C

Heterogeneous Single‐Atom Catalysts for Electrochemical CO 2 Reduction Reaction

(2020) Minhan Li et al.   ADVANCED MATERIALS

Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: A DFT view on energy related aspects

(2020) Ana S. Dobrota et al.   APPLIED SURFACE SCIENCE

Single-Atom Alloy Catalysis

(2020) Ryan T. Hannagan et al.   CHEMICAL REVIEWS

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

(2020) Katarina A. Novčić et al.   ELECTROCHIMICA ACTA

Strategies to break linear scaling relationships

(2019) Javier Pérez-Ramírez et al.   Nature Catalysis

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

(2018) Igor A. Pašti et al.   APPLIED SURFACE SCIENCE

Nitrogen-doped graphene supported copper catalysts for methanol oxidative carbonylation: Enhancement of catalytic activity and stability by nitrogen species

(2018) Ruina Shi et al.   CARBON

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

(2018) Igor A. Pašti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of cathode stability in Li–CO2 batteries with Cu nanoparticles highly dispersed on N-doped graphene

(2018) Zhang Zhang et al.   Journal of Materials Chemistry A

Single-atom catalysts and their applications in organic chemistry

(2018) Huan Yan et al.   Journal of Materials Chemistry A

Single-Atom Catalysts for the Hydrogen Evolution Reaction

(2018) Haoxuan Liu et al.   ChemElectroChem

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

Single atom catalysts on carbon-based materials

(2018) Philippe Serp et al.   ChemCatChem

Single-atom catalyst: a rising star for green synthesis of fine chemicals

(2018) Leilei Zhang et al.   National Science Review

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

(2018) Nataša P. Diklić et al.   ELECTROCHIMICA ACTA

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

(2017) Ana S. Dobrota et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct atomic-level insight into the active sites of a high-performance PGM-free ORR catalyst

(2017) Hoon T. Chung et al.   SCIENCE

Single-Atom Catalysts: Emerging Multifunctional Materials in Heterogeneous Catalysis

(2017) Huabin Zhang et al.   Advanced Energy Materials

Graphene monovacancies: Electronic and mechanical properties from large scale ab initio simulations

(2016) Lucía Rodrigo et al.   CARBON

General principles for designing supported catalysts for hydrogen evolution reaction based on conceptual Kinetic Monte Carlo modeling

(2016) Igor A. Pašti et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A Stable Single-Site Palladium Catalyst for Hydrogenations

(2015) Gianvito Vilé et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Energetics of atomic scale structure changes in graphene

(2015) Stephen T. Skowron et al.   CHEMICAL SOCIETY REVIEWS

High stability and activity of Pt electrocatalyst on atomic layer deposited metal oxide/nitrogen-doped graphene hybrid support

(2014) Niancai Cheng et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

(2014) Hyeondeok Shin et al.   JOURNAL OF CHEMICAL PHYSICS

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

(2013) Xiao-Feng Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hydrogen Spillover. Facts and Fiction

(2012) R. Prins   CHEMICAL REVIEWS

Doped Graphene as a Material for Oxygen Reduction Reaction in Hydrogen Fuel Cells: A Computational Study

(2012) M. Kaukonen et al.   ACS Catalysis

Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions

(2011) Martin Amft et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles study of metal adatom adsorption on graphene

(2008) Kevin T. Chan et al.   PHYSICAL REVIEW B