☆ 4.7 Article

Tuning of catalysts for the selective hydrogenation of acetylene with high stability and selectivity: Ligand coordination effects

APPLIED SURFACE SCIENCE (2024)

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

Ligand-coordination effects on the selective hydrogenation of acetylene in single-site Pd-ligand supported catalysts

Eman Wasim et al.

Summary: The selective hydrogenation of acetylene to ethylene is achieved through a ligand-coordinated supported catalyst strategy. The presence of more ligand in the catalyst leads to higher selectivity. The catalyst structure and reaction mechanism were studied, providing insights for the design of future single-site heterogeneous catalysts.

JOURNAL OF CATALYSIS (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Computational Methods in Heterogeneous Catalysis

Benjamin W. J. Chen et al.

Summary: Computational heterogeneous catalysis shows great promise for designing and discovering novel catalysts, with recent advances in electronic structure methods, atomistic catalyst models, and microkinetic modeling bridging the gap between nanoscale insights and macroscale experimental data. Remaining challenges include improving model accuracy and addressing discrepancies between experimental and computational results.

CHEMICAL REVIEWS (2021)

添加到收藏夹

Article Chemistry, Physical

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

Wenbo Xie et al.

Summary: Selective acetylene hydrogenation on Pd(111) was comprehensively investigated using a detailed microkinetic model developed with density functional theory energies. By combining coverage-dependent calculations and AIMD results, a full first-principles kinetic simulation was achieved, showing that the coverage-dependent model gives more reasonable results. The study found that the activity is mainly influenced by the barriers of the first two hydrogenation steps, with ethylene desorption and C2H4* hydrogenation barriers significantly impacting selectivity, particularly the former.

ACS CATALYSIS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Hydroxyl improving the activity, selectivity and stability of supported Ni single atoms for selective semi-hydrogenation

Minzhen Jian et al.

Summary: Introducing an appropriate ligand to stabilize the active single atom can improve catalytic activity and selectivity in acetylene semi-hydrogenation.

CHEMICAL SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

C2H2 semi-hydrogenation over the supported Pd and Cu catalysts: The effects of the support types, properties and metal-support interaction on C2H4 selectivity and activity

Zun Guan et al.

APPLIED SURFACE SCIENCE (2020)

添加到收藏夹

Article Chemistry, Physical

Copper Catalysts in Semihydrogenation of Acetylene: From Single Atoms to Nanoparticles

Xianxian Shi et al.

ACS CATALYSIS (2020)

添加到收藏夹

Article Chemistry, Physical

Methane Nonoxidative Direct Conversion to C-2 Hydrogenations over CeO2-Supported Pt Catalysts: A Density Functional Theory Study

Jing-Hong Wen et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

添加到收藏夹

Article Chemistry, Physical

Selective Hydrogenation of Acetylene on Ptn/TiO2 (n=1, 2, 4, 8) Surfaces: Structure Sensitivity Analysis

Hong-Yan Ma et al.

ACS CATALYSIS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

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

Mikkel Jorgensen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

添加到收藏夹

Article Chemistry, Physical

Regulating the Catalytic Performance of Single-Atomic-Site Ir Catalyst for Biomass Conversion by Metal-Support Interactions

Shubo Tian et al.

ACS CATALYSIS (2019)

添加到收藏夹

Article Chemistry, Physical

Structure Sensitivity of Acetylene Semi-Hydrogenation on Pt Single Atoms and Subnanometer Clusters

Chun-Te Kuo et al.

ACS CATALYSIS (2019)

添加到收藏夹

Review Chemistry, Physical

Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity

Tom W. van Deelen et al.

NATURE CATALYSIS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Design of Effective Catalysts for Selective Alkyne Hydrogenation by Doping of Ceria with a Single-Atom Promotor

Christopher Riley et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

添加到收藏夹

Article Chemistry, Physical

A DFT study and micro-kinetic analysis of acetylene selective hydrogenation on Pd-doped Cu(111) surfaces

Ling-Ling Ma et al.

APPLIED SURFACE SCIENCE (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Two- and Three-Electron Oxidation of Single-Site Vanadium Centers at Surfaces by Ligand Design

Daniel Skomski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Optimally Performing Fischer-Tropsch Catalyst

Ivo A. W. Filot et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

A Single-Site Platinum CO Oxidation Catalyst in Zeolite KLTL: Microscopic and Spectroscopic Determination of the Locations of the Platinum Atoms

Joseph D. Kistler et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

添加到收藏夹

Article Chemistry, Physical

A DFT plus U study of acetylene selective hydrogenation over anatase supported PdaAgb (a plus b=4) cluster

Ling-Dong Meng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

The Entropies of Adsorbed Molecules

Charles T. Campbell et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Sebastian Kozuch et al.

ACCOUNTS OF CHEMICAL RESEARCH (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Review Chemistry, Multidisciplinary

Umbrella sampling

Johannes Kaestner

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

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

Carsten Stegelmann et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

添加到收藏夹

Article Chemistry, Physical

Monodispersed Pd nanoparticles for acetylene selective hydrogenation: Particle size and support effects

Marina Ruta et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

添加到收藏夹

Article Multidisciplinary Sciences

Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene

Felix Studt et al.

SCIENCE (2008)

添加到收藏夹

Article Chemistry, Physical

Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

C. W. M. Castleton et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

First-principles analysis of the effects of alloying Pd with Ag for the catalytic hydrogenation of acetylene-ethylene mixtures

PA Sheth et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

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.