Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation

Enhancing the Understanding of Hydrogen Evolution and Oxidation Reactions on Pt(111) through Ab Initio Simulation of Electrode/Electrolyte Kinetics

(2020) Ling Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening

(2020) Geun Ho Gu et al.   Journal of Physical Chemistry Letters

Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 Times Better than Pt

(2020) Yalu Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In Situ Identification of Non-Specific Adsorption of Alkali Metal Cations on Pt Surfaces and Their Catalytic Roles in Alkaline Solutions

(2020) Li Jiao et al.   ACS Catalysis

Unifying the Hydrogen Evolution and Oxidation Reactions Kinetics in Base by Identifying the Catalytic Roles of Hydroxyl-Water-Cation Adducts

(2019) Ershuai Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt

(2019) Maxime Van den Bossche et al.   Journal of Physical Chemistry C

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

(2019) Yalu Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles

(2019) Philomena Schlexer Lamoureux et al.   ACS Catalysis

Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis

(2019) Mufan Li et al.   Nature Catalysis

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

The Hydrogen Evolution Reaction in Alkaline Solution: From Theory, Single Crystal Models, to Practical Electrocatalysts

(2018) Yao Zheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

(2018) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Future cost and performance of water electrolysis: An expert elicitation study

(2017) O. Schmidt et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling

(2017) M. Núñez et al.   JOURNAL OF CHEMICAL PHYSICS

Investigating the Influences of the Adsorbed Species on Catalytic Activity for Hydrogen Oxidation Reaction in Alkaline Electrolyte

(2017) Siqi Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys

(2017) Mie Andersen et al.   ACS Catalysis

The Degree of Rate Control: A Powerful Tool for Catalysis Research

(2017) Charles T. Campbell   ACS Catalysis

Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes

(2017) Isis Ledezma-Yanez et al.   Nature Energy

Analyzing the Case for Bifunctional Catalysis

(2016) Mie Andersen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

(2016) Mufan Li et al.   SCIENCE

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Recent Development in Hydrogen Evolution Reaction Catalysts and Their Practical Implementation

(2015) Peter C. K. Vesborg et al.   Journal of Physical Chemistry Letters

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Correlating hydrogen oxidation and evolution activity on platinum at different pH with measured hydrogen binding energy

(2015) Wenchao Sheng et al.   Nature Communications

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

(2013) Ya-Hui Fang et al.   Journal of Physical Chemistry C

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

(2012) Felix Studt et al.   CATALYSIS LETTERS

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

(2011) Michail Stamatakis et al.   JOURNAL OF CHEMICAL PHYSICS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

The role of non-covalent interactions in electrocatalytic fuel-cell reactions on platinum

(2009) D. Strmcnik et al.   Nature Chemistry