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

Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

(2021) Wenbo Xie et al.   ACS Catalysis

Adsorption Site Regulation to Guide Atomic Design of Ni–Ga Catalysts for Acetylene Semi‐Hydrogenation

(2020) Yueqiang Cao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Manipulating interstitial carbon atoms in the nickel octahedral site for highly efficient hydrogenation of alkyne

(2020) Yiming Niu et al.   Nature Communications

Catalytic Selectivity Sharp Increase in Acetylene Semi-hydrogenation on Pd Achieved by Machine Learning Simulation Guided Experiment

(2020) Xiao-Tian Li et al.   ACS Catalysis

AgPd and CuPd Catalysts for Selective Hydrogenation of Acetylene

(2020) Madelyn R. Ball et al.   ACS Catalysis

Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

(2020) Pei-Lin Kang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

(2020) Jin Soo Lim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction prediction via atomistic simulation: from quantum mechanics to machine learning

(2020) Pei-Lin Kang et al.   iScience

LASP: Fast global potential energy surface exploration

(2019) Si-Da Huang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo

(2019) Mikkel Jørgensen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion

(2019) Sicong Ma et al.   Nature Catalysis

Selective Hydrogenation over Supported Metal Catalysts: From Nanoparticles to Single Atoms

(2019) Leilei Zhang et al.   CHEMICAL REVIEWS

Heterogeneous catalysis from structure to activity via SSW-NN method

(2019) Sicong Ma et al.   JOURNAL OF CHEMICAL PHYSICS

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

MOF-Confined Sub-2 nm Atomically Ordered Intermetallic PdZn Nanoparticles as High-Performance Catalysts for Selective Hydrogenation of Acetylene

(2018) Mingzhen Hu et al.   ADVANCED MATERIALS

Direct observation of noble metal nanoparticles transforming to thermally stable single atoms

(2018) Shengjie Wei et al.   Nature Nanotechnology

Atomic structure of boron resolved using machine learning and global sampling

(2018) Si-Da Huang et al.   Chemical Science

Massively parallelization strategy for material simulation using high-dimensional neural network potential

(2018) Cheng Shang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Catalysis-tunable Heusler alloys in selective hydrogenation of alkynes: A new potential for old materials

(2018) Takayuki Kojima et al.   Science Advances

Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes

(2017) Quanchen Feng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Material discovery by combining stochastic surface walking global optimization with a neural network

(2017) Si-Da Huang et al.   Chemical Science

Selective Hydrogenation of Acetylene over Pd-In/Al2O3 Catalyst: Promotional Effect of Indium and Composition-Dependent Performance

(2017) Yueqiang Cao et al.   ACS Catalysis

Intermetallic NixMy(M= Ga and Sn) Nanocrystals: A Non-precious Metal Catalyst for Semi-Hydrogenation of Alkynes

(2016) Yuxi Liu et al.   ADVANCED MATERIALS

PdZn Intermetallic Nanostructure with Pd–Zn–Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene

(2016) Huiran Zhou et al.   ACS Catalysis

Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions

(2015) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Recent advances in selective acetylene hydrogenation using palladium containing catalysts

(2015) Alan J. McCue et al.   Frontiers of Chemical Science and Engineering

Stochastic surface walking method for crystal structure and phase transition pathway prediction

(2014) Cheng Shang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monodispersed bimetallic PdAg nanoparticles with twinned structures: Formation and enhancement for the methanol oxidation

(2014) Zhen Yin et al.   Scientific Reports

TiO2 supported Pd@Ag as highly selective catalysts for hydrogenation of acetylene in excess ethylene

(2013) Yuxiang Han et al.   CHEMICAL COMMUNICATIONS

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang et al.   Journal of Chemical Theory and Computation

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

(2012) Cheng Shang et al.   Journal of Chemical Theory and Computation

Al13Fe4 as a low-cost alternative for palladium in heterogeneous hydrogenation

(2012) M. Armbrüster et al.   NATURE MATERIALS

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

(2012) Georgios Kyriakou et al.   SCIENCE

Nanosizing Intermetallic Compounds Onto Carbon Nanotubes: Active and Selective Hydrogenation Catalysts

(2011) Lidong Shao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Performance of Pd–Ag/Al2O3 catalysts prepared by the selective deposition of Ag onto Pd in acetylene hydrogenation

(2011) Ji Hoon Lee et al.   CATALYSIS COMMUNICATIONS

Density functional theory study of the effect of subsurface H, C, and Ag on C2H2 hydrogenation on Pd(111)

(2011) Pavithra Tiruppathi et al.   CATALYSIS TODAY

Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory

(2011) Núria López et al.   CHEMICAL COMMUNICATIONS

Synthesis and Catalytic Properties of Nanoparticulate Intermetallic Ga–Pd Compounds

(2011) Marc Armbrüster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

(2010) Cheng Shang et al.   Journal of Chemical Theory and Computation

Pd−Ga Intermetallic Compounds as Highly Selective Semihydrogenation Catalysts

(2010) Marc Armbrüster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

(2009) Qian-Lin Tang et al.   JOURNAL OF CATALYSIS

Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations

(2009) Donghai Mei et al.   JOURNAL OF CATALYSIS

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

(2008) Felix Studt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Palladium Hydrogenation Catalysts: When the Nature of the Reactive Molecule Controls the Nature of the Catalyst Active Phase

(2008) Detre Teschner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Influence of Carbon Deposition on the Hydrogen Distribution in Pd Nanoparticles and Their Reactivity in Olefin Hydrogenation

(2008) Markus Wilde et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selective Hydrogenation of Ethyne in Ethene‐Rich Streams on Palladium Catalysts, Part 2: Steady‐State Kinetics and Effects of Palladium Particle Size, Carbon Monoxide, and Promoters

(2008) Andrzej Borodziński et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Palladium–gallium intermetallic compounds for the selective hydrogenation of acetylenePart I: Preparation and structural investigation under reaction conditions

(2008) J OSSWALD et al.   JOURNAL OF CATALYSIS

Palladium–gallium intermetallic compounds for the selective hydrogenation of acetylenePart II: Surface characterization and catalytic performance

(2008) J OSSWALD et al.   JOURNAL OF CATALYSIS

The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation

(2008) D. Teschner et al.   SCIENCE

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE