Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt Nanocluster: Insights from Machine Learning †

Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors

(2021) Jianxing Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential

(2021) Chao Zhang et al.   Journal of Physical Chemistry C

Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

(2021) Mengyao Ouyang et al.   Nature Communications

In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment

(2021) Xiao-Tian Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determining the three-dimensional atomic structure of an amorphous solid

(2021) Yao Yang et al.   NATURE

Correlative operando microscopy of oxygen evolution electrocatalysts

(2021) J. Tyler Mefford et al.   NATURE

On the Role of Sn Segregation of Pt-Sn Catalysts for Propane Dehydrogenation

(2021) Jieli Wang et al.   ACS Catalysis

DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models

(2020) Yuzhi Zhang et al.   COMPUTER PHYSICS COMMUNICATIONS

Dynamic Atom Clusters on AuCu Nanoparticle Surface during CO Oxidation

(2020) Langli Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure Design Reveals the Role of Au for ORR Catalytic Performance Optimization in PtCo‐Based Catalysts

(2020) Li‐Ming Guo et al.   ADVANCED FUNCTIONAL MATERIALS

Porous Nitrogen-doped Reduced Graphene Oxide Gels as Efficient Supercapacitor Electrodes and Oxygen Reduction Reaction Electrocatalysts

(2020) Liu Yang et al.   CHINESE JOURNAL OF CHEMISTRY

Size and Stoichiometry Effect of FePt Bimetal Nanoparticle Catalyst for CO Oxidation: A DFT Study

(2020) Lu Li et al.   Journal of Physical Chemistry C

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction

(2020) Jiawei Zhang et al.   Journal of Physical Chemistry C

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

Ab initio phase diagram and nucleation of gallium

(2020) Haiyang Niu et al.   Nature Communications

Reversible loss of core–shell structure for Ni–Au bimetallic nanoparticles during CO2 hydrogenation

(2020) Xiaoben Zhang et al.   Nature Catalysis

Activity-Stability Relationship in Au@Pt Nanoparticles for Electrocatalysis

(2020) Dong Young Chung et al.   ACS Energy Letters

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery

(2020) Qunchao Tong et al.   Journal of Physical Chemistry Letters

Catalytic Property and Stability of Subnanometer Pt Cluster on Carbon Nanotube in Direct Propane Dehydrogenation

(2020) Xiaoying Sun et al.   CHINESE JOURNAL OF CHEMISTRY

An Active Hybrid Electrocatalyst with Synergized Pyridinic Nitrogen‐Cobalt and Oxygen Vacancies for Bifunctional Oxygen Reduction and Evolution

(2020) Wen‐Xin Zhong et al.   CHINESE JOURNAL OF CHEMISTRY

Microstructural Evolution of Au@Pt Core-shell Nanoparticles under Electrochemical Polarization

(2019) Wei Hong et al.   ACS Applied Materials & Interfaces

Identifying the composition and atomic distribution of Pt-Au bimetallic nanoparticle with machine learning and genetic algorithm

(2019) Jiawei Zhang et al.   CHINESE CHEMICAL LETTERS

Ab Initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core–Shell Nanoalloys

(2019) Paulo C. D. Mendes et al.   Journal of Physical Chemistry C

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

(2019) Pei-Lin Kang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Durable and Active Ternary Pt-Au-Ni Electrocatalyst for Oxygen Reduction Reaction

(2018) Fei Liu et al.   ChemCatChem

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

(2018) Shuaihua Lu et al.   Nature Communications

Hydrogen Production via Efficient Formic Acid Decomposition: Engineering the Surface Structure of Pd-Based Alloy Catalysts by Design

(2018) Yang Yang et al.   ACS Catalysis

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation

(2017) Wangcheng Zhan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gallium-rich Pd–Ga phases as supported liquid metal catalysts

(2017) N. Taccardi et al.   Nature Chemistry

Surface evolution of a Pt–Pd–Au electrocatalyst for stable oxygen reduction

(2017) Jian Li et al.   Nature Energy

A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt

(2016) Krys E. A. Batista et al.   JOURNAL OF CHEMICAL PHYSICS

Activities and Stabilities of Au-Modified Stepped-Pt Single-Crystal Electrodes as Model Cathode Catalysts in Polymer Electrolyte Fuel Cells

(2016) Kensaku Kodama et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Trends of Oxygen Reduction Reaction on Platinum Alloys: A Computational and Experimental Study

(2015) Syuan-Pei Lin et al.   Journal of Physical Chemistry C

Oxygen reduction reaction activity and structural stability of Pt–Au nanoparticles prepared by arc-plasma deposition

(2015) Shuntaro Takahashi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional

(2015) Dong Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pt–Au–Co Alloy Electrocatalysts Demonstrating Enhanced Activity and Durability toward the Oxygen Reduction Reaction

(2015) XueHai Tan et al.   ACS Catalysis

Rationalization of Au Concentration and Distribution in AuNi@Pt Core–Shell Nanoparticles for Oxygen Reduction Reaction

(2015) Wei An et al.   ACS Catalysis

Synergistic geometric and electronic effects for electrochemical reduction of carbon dioxide using gold–copper bimetallic nanoparticles

(2014) Dohyung Kim et al.   Nature Communications

On the Structures of 55-Atom Transition-Metal Clusters and Their Relationship to the Crystalline Bulk

(2013) Thomas Rapps et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water

(2013) Michal Bajdich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Active sites on hydrogen evolution photocatalyst

(2013) Jun Xing et al.   Journal of Materials Chemistry A

Structural Origin: Water Deactivates Metal Oxides to CO Oxidation and Promotes Low-Temperature CO Oxidation with Metals

(2012) Hai-Feng Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Origin of extraordinarily high catalytic activity of Co3O4 and its morphological chemistry for CO oxidation at low temperature

(2012) Hai-Feng Wang et al.   JOURNAL OF CATALYSIS

Highly stable Pt monolayer on PdAu nanoparticle electrocatalysts for the oxygen reduction reaction

(2012) Kotaro Sasaki et al.   Nature Communications

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Reconstruction of core and surface nanoparticles: The example ofPt55andAu55

(2010) Juarez L. F. Da Silva et al.   PHYSICAL REVIEW B

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

(2009) Jeff Greeley et al.   Journal of Physical Chemistry C

Ligand and Solvation Effects on the Electronic Properties of Au55Clusters: A Density Functional Theory Study

(2009) Ganga Periyasamy et al.   NANO LETTERS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles

(2008) F. Tao et al.   SCIENCE