☆ 4.6 Article

Effect of Surface Pt Doping on the Reactivity of Au(111) Surfaces towards Methanol Dehydrogenation: A First-Principles Density Functional Theory Investigation

MOLECULES (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

Insights into the Effect of Metal Ratio on Cooperative Redox Enhancement Effects over Au- and Pd-Mediated Alcohol Oxidation

Liang Zhao et al.

Summary: The aerobic oxidation of alcohols and aldehydes over supported heterogeneous catalysts involves dehydrogenation and oxygen reduction processes. The cooperative redox enhancement (CORE) effect, where independent active sites catalyze the processes and electron transport occurs between the catalysts, can greatly influence catalyst design. The Au/Pd ratio used in physical mixtures of monometallic catalysts and phase-separated bimetallic catalysts significantly affects the degree to which CORE effects promote alcohol oxidation. Furthermore, the roles of Au and Pd in this coupled system are found to be interchangeable, potentially due to the relative rates of the coupled reactions and the influence of physical properties. This deeper understanding of CORE factors is an important development in bimetallic catalysis.

ACS CATALYSIS (2023)

添加到收藏夹

Article Chemistry, Physical

Computationally Guided Design to Accelerate Discovery of Doped β-Mo2C Catalysts toward Hydrogen Evolution Reaction

Timothy T. Yang et al.

Summary: This study investigates the mechanism of efficiency improvement in catalyzing the hydrogen evolution reaction (HER) by low-cost molybdenum carbides and provides a rational design for catalysts based on the atomistic origins revealed through a combined experimental and computational approach.

ACS CATALYSIS (2022)

添加到收藏夹

Article Chemistry, Physical

Oxidative dehydrogenation of ethanol on gold: Combination of kinetic experiments and computation approach to unravel the reaction mechanism

Erfan Behravesh et al.

Summary: The study combined experiments, DFT calculations, and kinetic modeling to elucidate the mechanism and kinetics of ethanol oxidative dehydrogenation to acetaldehyde on gold catalysts, indicating the key role of ethanol-mediated oxygen activation in the reaction.

JOURNAL OF CATALYSIS (2021)

添加到收藏夹

Article Chemistry, Applied

Effect of Pt(Au)/MgAlOx catalysts composition on their properties in the propane dehydrogenation

L. N. Stepanova et al.

Summary: A series of bimetallic Au-Pt catalysts were prepared using MgAl-layered double hydroxides (LDH) as support precursors, and their properties were compared with monometallic analogs. The influence of various factors on catalytic activity in propane dehydrogenation was studied, including the nature of the interlayer anion in LDH composition, Mg/Al ratio in support, platinum and gold content, and their ratio. The properties of samples with anchored metal complexes were investigated using DRES and XRD, and the size of the anchored metal particles was estimated through TEM and CO chemisorption methods.

CATALYSIS TODAY (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

Tao Wang et al.

Summary: The paper proposes a screening model based on DFT calculations and scaling relationships to identify alcohol dehydrogenation catalysts, which is validated against experimental results. The evaluation of a range of metal-supported catalysts identifies promising candidates for improved activity, guiding further experimental design.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Physical

Vinyl alcohol formation via catalytic β-dehydrogenation of ethanol on Ir (100)

Ruitao Wu et al.

Summary: The dehydrogenation of ethanol on Ir(100) was studied using Density Functional Theory (DFT) calculations, revealing the lowest energy barrier pathway to vinyl alcohol and indicating a potential pathway for synthesizing polyvinyl alcohol.

CHEMICAL PHYSICS IMPACT (2021)

添加到收藏夹

Article Chemistry, Physical

Double Catalyst-Catalyzed: An Environmentally Friendly Sustainable Process to Produce Methallyl Alcohol

Fangfang Shang et al.

CATALYSIS LETTERS (2020)

添加到收藏夹

Article Chemistry, Applied

Cinnamyl Alcohol Oxidation Using Supported Bimetallic Au-Pd Nanoparticles: An Optimization of Metal Ratio and Investigation of the Deactivation Mechanism Under Autoxidation Conditions

Emilia Rucinska et al.

TOPICS IN CATALYSIS (2020)

添加到收藏夹

Article Chemistry, Physical

The mechanism of methanol dehydrogenation on the PdAu(100) surface: A DFT study

Minhua Zhang et al.

APPLIED SURFACE SCIENCE (2020)

添加到收藏夹

Article Chemistry, Physical

The Influence of the Gold Particle Size on the Catalytic Oxidation of 5-(Hydroxymethyl)furfural

Oliver Schade et al.

CATALYSTS (2020)

添加到收藏夹

Article Engineering, Chemical

Mechanism of methanol decomposition on the Pd/WC(0001) surface unveiled by first-principles calculations

Jinhua Zhang et al.

FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING (2020)

添加到收藏夹

Article Chemistry, Physical

Selective aerobic oxidation of benzyl alcohol on alumina supported Au-Ru and Au-Ir catalysts

G. Nagy et al.

MOLECULAR CATALYSIS (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Optimising surface d charge of AuPd nanoalloy catalysts for enhanced catalytic activity

Xiaojuan Zhu et al.

NATURE COMMUNICATIONS (2019)

添加到收藏夹

Article Chemistry, Physical

Au-Pd Selectivity-switchable Alcohol-oxidation Catalyst: Controlling the Duality of the Mechanism using a Multivariate Approach

Itaciara E. M. da S. Melo et al.

CHEMCATCHEM (2019)

添加到收藏夹

Article Chemistry, Physical

Electrocatalytic Oxidation of Small Molecule Alcohols over Pt, Pd, and Au Catalysts: The Effect of Alcohol's Hydrogen Bond Donation Ability and Molecular Structure Properties

Bei Wang et al.

CATALYSTS (2019)

添加到收藏夹

Article Chemistry, Physical

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)

Hao Li et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

添加到收藏夹

Article Chemistry, Applied

Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys

Matthew T. Darby et al.

TOPICS IN CATALYSIS (2018)

添加到收藏夹

Article Chemistry, Physical

Role of Ni in Bimetallic PdNi Catalysts for Ethanol Oxidation Reaction

Bei Miao et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

添加到收藏夹

Article Chemistry, Physical

Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

Hao Li et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts

Hao Li et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

添加到收藏夹

Article Nanoscience & Nanotechnology

A Rational Solid-State Synthesis of Supported Au-Ni Bimetallic Nanoparticles with Enhanced Activity for Gas-Phase Selective Oxidation of Alcohols

Wuzhong Yi et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

添加到收藏夹

Review Chemistry, Physical

An Overview of Selective Oxidation of Alcohols: Catalysts, Oxidants and Reaction Mechanisms

Chen Xu et al.

CATALYSIS SURVEYS FROM ASIA (2016)

添加到收藏夹

Article Chemistry, Physical

The O, OH and OOH-assisted selective coupling of methanol on Au-Ag(111)

Wenhui Zhong et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

MMENT>Computational study of complete methanol dehydrogenation on Au(100) and Au(310) surfaces: Dominant role of atomic oxygen

A. Hussain et al.

SURFACE SCIENCE (2014)

添加到收藏夹

Article Chemistry, Physical

Selective Gas-Phase Oxidation of Alcohols over Nanoporous Silver

Zhiwen Li et al.

CHEMCATCHEM (2013)

添加到收藏夹

Article Chemistry, Physical

Methanol Reaction on Pt-Au Clusters on TiO2(110): Methoxy-Induced Diffusion of Pt

Samuel A. Tenney et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

添加到收藏夹

Article Chemistry, Physical

A Water-Promoted Mechanism of Alcohol Oxidation on a Au(111) Surface: Understanding the Catalytic Behavior of Bulk Gold

Chun-Ran Chang et al.

ACS CATALYSIS (2013)

添加到收藏夹

Article Chemistry, Physical

Bismuth as a modifier of Au-Pd catalyst: Enhancing selectivity in alcohol oxidation by suppressing parallel reaction

Alberto Villa et al.

JOURNAL OF CATALYSIS (2012)

添加到收藏夹

Article Chemistry, Applied

Platinum Nanoclusters Exhibit Enhanced Catalytic Activity for Methane Dehydrogenation

Zhuo Cheng et al.

TOPICS IN CATALYSIS (2012)

添加到收藏夹

Article Metallurgy & Metallurgical Engineering

Thermodynamic assessment of Au-Pt system

Xu Xiao-ning et al.

TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA (2012)

添加到收藏夹

Article Chemistry, Physical

Theoretical Study of O-Assisted Selective Coupling of Methanol on Au(111)

Bingjun Xu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments

Michael Salciccioli et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

添加到收藏夹

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

添加到收藏夹

Article Physics, Condensed Matter

A grid-based Bader analysis algorithm without lattice bias

W. Tang et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

添加到收藏夹

Article Materials Science, Multidisciplinary

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

A Kokalj

COMPUTATIONAL MATERIALS SCIENCE (2003)

添加到收藏夹

Article Chemistry, Multidisciplinary

Efficient and selective aerobic oxidation of alcohols into aldehydes and ketones using ruthenium/TEMPO as the catalytic system

A Dijksman et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

添加到收藏夹

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.