Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene

A Copper Single‐Atom Cascade Bionanocatalyst for Treating Multidrug‐Resistant Bacterial Diabetic Ulcer

(2023) Xin Fan et al.   ADVANCED FUNCTIONAL MATERIALS

Subpicosecond Molecular Rearrangements Affect Local Electric Fields and Auto-Dissociation in Water

(2023) Stephen H. Garofalini et al.   Journal of Physical Chemistry B

Toward a Realistic Surface State of Ru in Aqueous and Gaseous Environments

(2023) Muhammad Akif Ramzan et al.   Journal of Physical Chemistry Letters

Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst

(2022) Jie-Wei Chen et al.   Nature Communications

Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care

(2022) Giovanni Di Liberto et al.   ACS Catalysis

Orbital Dependence in Single-Atom Electrocatalytic Reactions

(2022) Yanan Wang et al.   Journal of Physical Chemistry Letters

Identification of the Highly Active Co–N4 Coordination Motif for Selective Oxygen Reduction to Hydrogen Peroxide

(2022) Shanyong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spectral signatures of excess-proton waiting and transfer-path dynamics in aqueous hydrochloric acid solutions

(2022) Florian N. Brünig et al.   Nature Communications

Proton-transfer spectroscopy beyond the normal-mode scenario

(2022) Florian N. Brünig et al.   JOURNAL OF CHEMICAL PHYSICS

The nanoscale structure of the Pt-water double layer under bias revealed

(2021) Rémi Khatib et al.   ELECTROCHIMICA ACTA

Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids

(2021) Giuseppe Cassone et al.   TOPICS IN CATALYSIS

3.4% Solar‐to‐Ammonia Efficiency from Nitrate Using Fe Single Atomic Catalyst Supported on MoS 2 Nanosheets

(2021) Ji Li et al.   ADVANCED FUNCTIONAL MATERIALS

Fundamental insights into heterogeneous single-atom catalysis

(2021) E. Charles H. Sykes et al.   JOURNAL OF CHEMICAL PHYSICS

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Direct observation of water-mediated single-proton transport between hBN surface defects

(2020) Jean Comtet et al.   Nature Nanotechnology

Selective electroreduction of CO2 to acetone by single copper atoms anchored on N-doped porous carbon

(2020) Kun Zhao et al.   Nature Communications

Versatile electrification of two-dimensional nanomaterials in water

(2019) Benoît Grosjean et al.   Nature Communications

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

(2019) Fang Liu et al.   Frontiers in Chemistry

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

(2018) Mohan Chen et al.   Nature Chemistry

Unveiling the high-activity origin of single-atom iron catalysts for oxygen reduction reaction

(2018) Liu Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Single-atom cobalt electrocatalysts for foldable solid-state Zn-air battery

(2018) Liu Yang et al.   Nano Energy

Photochemical Solid-Phase Synthesis of Platinum Single Atoms on Nitrogen-Doped Carbon with High Loading as Bifunctional Catalysts for Hydrogen Evolution and Oxygen Reduction Reactions

(2018) Tuanfeng Li et al.   ACS Catalysis

Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts

(2018) Anjli M. Patel et al.   Journal of Physical Chemistry C

Nanoconfinement in Slit Pores Enhances Water Self-Dissociation

(2017) Daniel Muñoz-Santiburcio et al.   PHYSICAL REVIEW LETTERS

Chemistry in nanoconfined water

(2017) Daniel Muñoz-Santiburcio et al.   Chemical Science

A General Approach to Preferential Formation of Active Fe–Nx Sites in Fe–N/C Electrocatalysts for Efficient Oxygen Reduction Reaction

(2016) Young Jin Sa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct quantitative identification of the “surface trans-effect”

(2016) Peter S. Deimel et al.   Chemical Science

Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials

(2015) Andrea Zitolo et al.   NATURE MATERIALS

Atomic cobalt on nitrogen-doped graphene for hydrogen generation

(2015) Huilong Fei et al.   Nature Communications

A single iron site confined in a graphene matrix for the catalytic oxidation of benzene at room temperature

(2015) D. Deng et al.   Science Advances

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab InitioMolecular Dynamics Study of Dissociation of Water under an Electric Field

(2012) A. Marco Saitta et al.   PHYSICAL REVIEW LETTERS

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

(2011) Botao Qiao et al.   Nature Chemistry

Structural Defects in Graphene

(2010) Florian Banhart et al.   ACS Nano

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS