Microkinetic Modeling with Size-Dependent and Adsorbate–Adsorbate Interactions for the Direct Synthesis of H2O2 over Pd Nanoparticles

Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

(2022) Wenbo Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

Decomposition Kinetics of H2O2 on Pd Nanocrystals with Different Shapes and Surface Strains

(2022) Yifeng Shi et al.   ChemCatChem

Electrochemical oxygen reduction to hydrogen peroxide at practical rates in strong acidic media

(2022) Xiao Zhang et al.   Nature Communications

Boosted H2O2 Productivity by Sulfur-Doped Pd/Carbon Catalysts via Direct Synthesis from H2 and O2 at Atmospheric Pressure

(2022) Shibo Wang et al.   ACS Sustainable Chemistry & Engineering

Regulation of the Coordination Structures of Transition Metals on Nitrogen-Doped Carbon Nanotubes for Electrochemical CO2 Reduction

(2022) Yongyong Cao et al.   Inorganic Chemistry

Microkinetic simulations of acetylene(acetylene-d2) hydrogenation(deuteration) on Ag nanoparticles

(2022) Jiayuan Li et al.   Molecular Catalysis

Cooperative hydrogen evolution reaction combining Cu2+1O and Ru active sites

(2022) Jing Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Quantitative Insights into the Reaction Mechanism for the Direct Synthesis of H2O2 over Transition Metals: Coverage-Dependent Microkinetic Modeling

(2021) Zihao Yao et al.   ACS Catalysis

Solvent molecules form surface redox mediators in situ and cocatalyze O2 reduction on Pd

(2021) Jason S. Adams et al.   SCIENCE

On the Reaction Mechanism of Direct H2O2 Formation over Pd Catalysts

(2021) Lin Chen et al.   ACS Catalysis

Advanced Development Strategy of Nano Catalyst and DFT Calculations for Direct Synthesis of Hydrogen Peroxide

(2021) Geun‐Ho Han et al.   Advanced Energy Materials

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

Unifying Concepts in Electro- and Thermocatalysis toward Hydrogen Peroxide Production

(2021) Jason S. Adams et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts

(2021) Alexander Genest et al.   Nature Communications

DFT calculations on selectivity enhancement by Br addition on Pd catalysts in the direct synthesis of hydrogen peroxide

(2021) Min Woo Lee et al.   CATALYSIS TODAY

Revealing the role of tellurium in palladium-tellurium catalysts for the direct synthesis of hydrogen peroxide

(2020) Pengfei Tian et al.   JOURNAL OF CATALYSIS

Identification of the active sites and mechanism for partial methane oxidation to methanol over copper-exchanged CHA zeolites

(2020) Yu Mao et al.   Science China-Chemistry

Understanding the Surface Reactivity of Ligand-Protected Metal Nanoparticles for Biomass Upgrading

(2020) Lesli O. Mark et al.   ACS Catalysis

Looking for the “Dream Catalyst” for Hydrogen Peroxide Production from Hydrogen and Oxygen

(2019) Federica Menegazzo et al.   Catalysts

Direct synthesis of H2O2 in AuPd coated micro channels: An in-situ X-Ray absorption spectroscopic study

(2019) Shamayita Kanungo et al.   JOURNAL OF CATALYSIS

Quantitative Determination of C-C Coupling Mechanisms and Detailed Analyses on the Activity and Selectivity for Fischer-Tropsch Synthesis on Co(0001): Microkinetic Modelling with Coverage Effects

(2019) Zihao Yao et al.   ACS Catalysis

Electrochemical synthesis of hydrogen peroxide from water and oxygen

(2019) Samuel C. Perry et al.   Nature Reviews Chemistry

Direct synthesis of hydrogen peroxide from hydrogen and oxygen over yolk–shell nanocatalyst Pd@HCS with controlled Pd nanoparticle size

(2019) Peng Liu et al.   JOURNAL OF CATALYSIS

Facet-Dependent of Catalytic Selectivity: The Case of H2O2 Direct Synthesis on Pd Surfaces

(2019) Xin Song et al.   Journal of Physical Chemistry C

Direct electrosynthesis of pure aqueous H2O2 solutions up to 20% by weight using a solid electrolyte

(2019) Chuan Xia et al.   SCIENCE

Mechanism and Kinetics of Hydrogen Peroxide Decomposition on Platinum Nanocatalysts

(2018) Rui Serra-Maia et al.   ACS Applied Materials & Interfaces

Direct synthesis of H 2 O 2 on Pd and Au x Pd 1 clusters: Understanding the effects of alloying Pd with Au

(2018) Neil M. Wilson et al.   JOURNAL OF CATALYSIS

Size-dependent dynamic structures of supported gold nanoparticles in CO oxidation reaction condition

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

Revealing the Structure and Mechanism of Palladium during Direct Synthesis of Hydrogen Peroxide in Continuous Flow Using Operando Spectroscopy

(2018) Manuel Selinsek et al.   ACS Catalysis

Size Dependence of Vapor Phase Hydrodeoxygenation of m-Cresol on Ni/SiO2 Catalysts

(2018) Feifei Yang et al.   ACS Catalysis

Theoretical study of size effects on the direct synthesis of hydrogen peroxide over palladium catalysts

(2018) Pengfei Tian et al.   JOURNAL OF CATALYSIS

Role of Pt atoms on Pd(1 1 1) surface in the direct synthesis of hydrogen peroxide: Nano-catalytic experiments and DFT calculations

(2018) Suyeon Quon et al.   JOURNAL OF CATALYSIS

Direct synthesis of H2O2 on PdZn nanoparticles: The impact of electronic modifications and heterogeneity of active sites

(2018) Neil M. Wilson et al.   JOURNAL OF CATALYSIS

How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study

(2018) Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The origin of palladium particle size effects in the direct synthesis of H 2 O 2 : Is smaller better?

(2017) Pengfei Tian et al.   JOURNAL OF CATALYSIS

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size

(2017) J. Magnus Rahm et al.   NANO LETTERS

Aqueous Au-Pd colloids catalyze selective CH4oxidation to CH3OH with O2under mild conditions

(2017) Nishtha Agarwal et al.   SCIENCE

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

(2017) Charles T. Campbell   ACS Catalysis

Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2

(2017) Haoxiang Xu et al.   ACS Catalysis

Liquid Phase Direct Synthesis of H2O2: Activity and Selectivity of Pd-Dispersed Phase on Acidic Niobia-Silica Supports

(2017) Antonella Gervasini et al.   ACS Catalysis

Revealing the role of bromide in the H2O2direct synthesis with the catalyst wet pretreatment method (CWPM)

(2016) P. Biasi et al.   AICHE JOURNAL

Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Using Tailored Pd Nanocatalysts: A Review of Recent Findings

(2016) Myung-gi Seo et al.   CATALYSIS SURVEYS FROM ASIA

Hydrogen Peroxide: A Key Chemical for Today's Sustainable Development

(2016) Rosaria Ciriminna et al.   ChemSusChem

Catalytic decomposition of H 2 O 2 over a Au/carbon catalyst: A dual intermediate model for the generation of hydroxyl radicals

(2016) Xue-jing Yang et al.   JOURNAL OF CATALYSIS

Catalytic activity of Pd octahedrons/SiO 2 for the direct synthesis of hydrogen peroxide from hydrogen and oxygen

(2016) Ha Eun Jeong et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

(2016) Nuoya Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Active sites and mechanisms for H2O2decomposition over Pd catalysts

(2016) Anthony Plauck et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Palladium-tin catalysts for the direct synthesis of H2O2 with high selectivity

(2016) S. J. Freakley et al.   SCIENCE

Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

(2016) Jian-Fu Chen et al.   ACS Catalysis

Pd Supported on Carbon Nitride Boosts the Direct Hydrogen Peroxide Synthesis

(2016) Rosa Arrigo et al.   ACS Catalysis

Cuboctahedral vs. octahedral platinum nanoclusters: insights into the shape-dependent catalytic activity for fuel cell applications

(2016) Arup Mahata et al.   Catalysis Science & Technology

Mechanistic insights into the structure-dependent selectivity of catalytic furfural conversion on platinum catalysts

(2015) Qiu-Xia Cai et al.   AICHE JOURNAL

In-situ synthesis of hydrogen peroxide in tandem with selective oxidation reactions: A mini-review

(2015) B. Puértolas et al.   CATALYSIS TODAY

Mechanism for the Direct Synthesis of H2O2 on Pd Clusters: Heterolytic Reaction Pathways at the Liquid–Solid Interface

(2015) Neil M. Wilson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface

(2015) Ivo A. W. Filot et al.   ACS Catalysis

Effect of Pd Particle Size on the Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen over Pd Core–Porous SiO2 Shell Catalysts

(2014) Seongmin Kim et al.   CATALYSIS LETTERS

Selective Dissociation of Dihydrogen over Dioxygen on a Hindered Platinum Surface for the Direct Synthesis of Hydrogen Peroxide

(2014) Sunwoo Yook et al.   ChemCatChem

Unique reactivity in Pt/CNT catalyzed hydrolytic dehydrogenation of ammonia borane

(2014) Wenyao Chen et al.   CHEMICAL COMMUNICATIONS

Size-Dependent Halogenated Nitrobenzene Hydrogenation Selectivity of Pd Nanoparticles

(2014) Jinghui Lyu et al.   Journal of Physical Chemistry C

Mechanistic Insight into Size-Dependent Activity and Durability in Pt/CNT Catalyzed Hydrolytic Dehydrogenation of Ammonia Borane

(2014) Wenyao Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Energetics of Supported Metal Nanoparticles: Relationships to Sintering Rates and Catalytic Activity

(2013) Charles T. Campbell   ACCOUNTS OF CHEMICAL RESEARCH

Direct synthesis of hydrogen peroxide over supported Pd catalysts: Turning to dense CO2 as an alternative solvent

(2013) A. Pashkova et al.   APPLIED CATALYSIS A-GENERAL

Surface Chemistry of Late Transition Metal Oxides

(2013) Jason F. Weaver   CHEMICAL REVIEWS

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

(2013) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

Direct synthesis of hydrogen peroxide over Au–Pd catalyst in a wall-coated microchannel

(2013) Violeta Paunovic et al.   JOURNAL OF CATALYSIS

Catalytic Properties of Surface Sites on Pd Clusters for Direct H2O2 Synthesis from H2 and O2: A DFT Study

(2013) Takashi Deguchi et al.   Journal of Physical Chemistry C

Mass transfer and kinetics of H 2 O 2 direct synthesis in a batch slurry reactor

(2012) Nicola Gemo et al.   CHEMICAL ENGINEERING JOURNAL

Direct synthesis of H 2 O 2 on model Pd surfaces

(2012) Umberto Rossi et al.   CHEMICAL ENGINEERING JOURNAL

Kinetics and Mechanism of H2O2 Direct Synthesis over a Pd/C Catalyst in a Batch Reactor

(2012) Pierdomenico Biasi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

When high metal dispersion has a detrimental effect: Hydrogen peroxide direct synthesis under very mild and nonexplosive conditions catalyzed by Pd supported on silica

(2012) F. Menegazzo et al.   JOURNAL OF CATALYSIS

Facile syntheses and enhanced electrocatalytic activities of Pt nanocrystals with {hkk} high-index surfaces

(2012) Lei Zhang et al.   Nano Research

Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters

(2012) L. C. Grabow et al.   TOPICS IN CATALYSIS

Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles

(2012) Rees B. Rankin et al.   ACS Catalysis

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure Sensitivity of Alkynol Hydrogenation on Shape- and Size-Controlled Palladium Nanocrystals: Which Sites Are Most Active and Selective?

(2011) Micaela Crespo-Quesada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

(2010) Lars C. Grabow et al.   TOPICS IN CATALYSIS

Direct H2O2 synthesis over Pd membranes at elevated temperatures

(2009) Lei Shi et al.   JOURNAL OF MEMBRANE SCIENCE

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic Structure Controls Reactivity of Size-Selected Pd Clusters Adsorbed on TiO2 Surfaces

(2009) W. E. Kaden et al.   SCIENCE

A density functional theory study of the α-olefin selectivity in Fischer–Tropsch synthesis

(2008) Jun Cheng et al.   JOURNAL OF CATALYSIS

Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters

(2008) Mark Turner et al.   NATURE