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。Propane Dehydrogenation on Ga2O3-Based Catalysts: Contrasting Performance with Coordination Environment and Acidity of Surface Sites
Pedro Castro-Fernandez et al.
ACS CATALYSIS (2021)
Nontraditional Catalyst Supports in Surface Organometallic Chemistry
Ryan J. Witzke et al.
ACS CATALYSIS (2020)
Highly Productive Propane Dehydrogenation Catalyst Using Silica-Supported Ga-Pt Nanoparticles Generated from Single-Sites
Keith Searles et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
X-H Bond Activation on Cr(III),O Sites (X = R, H): Key Steps in Dehydrogenation and Hydrogenation Processes
Murielle F. Delley et al.
ORGANOMETALLICS (2017)
Olefin polymerization on Cr(III)/SiO2: Mechanistic insights from the differences in reactivity between ethene and propene
Murielle F. Delley et al.
JOURNAL OF CATALYSIS (2017)
Strain effect and dual initiation pathway in CrIII/SiO2 polymerization catalysts from amorphous periodic models
Leonard Floryan et al.
JOURNAL OF CATALYSIS (2017)
Local Structures and Heterogeneity of Silica-Supported M(III) Sites Evidenced by EPR, IR, NMR, and Luminescence Spectroscopies
Murielle F. Delley et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Silica-supported isolated gallium sites as highly active, selective and stable propane dehydrogenation catalysts
Keith Searles et al.
CHEMICAL SCIENCE (2017)
Magnetic Memory from Site Isolated Dy(III) on Silica Materials
Florian Allouche et al.
ACS CENTRAL SCIENCE (2017)
Surface Organometallic Chemistry: Paving the Way Beyond Well-Defined Supported Organometallics and Single-Site Catalysis
Christophe Coperet et al.
CATALYSIS LETTERS (2017)
The Nature of the Isolated Gallium Active Center for Propane Dehydrogenation on Ga/SiO2
Viktor J. Cybulskis et al.
CATALYSIS LETTERS (2017)
Catalysis by Design: Well-Defined Single-Site Heterogeneous Catalysts
Jeremie D. A. Pelletier et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Isolated Surface Hydrides: Formation, Structure, and Reactivity
Christophe Coperet et al.
CHEMICAL REVIEWS (2016)
Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities
Christophe Coperet et al.
CHEMICAL REVIEWS (2016)
C-H Activation on Co,O Sites: Isolated Surface Sites versus Molecular Analogs
Deven P. Estes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures
Aleix Comas-Vives
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Heterolytic Activation of C-H Bonds on CrIII-O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane
Matthew P. Conley et al.
INORGANIC CHEMISTRY (2015)
Selective propane dehydrogenation with single-site CoII on SiO2 by a non-redox mechanism
Bo Hu et al.
JOURNAL OF CATALYSIS (2015)
Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies
Ujjal Das et al.
ACS CATALYSIS (2015)
Isolated FeII on Silica As a Selective Propane Dehydrogenation Catalyst
Bo Hu et al.
ACS CATALYSIS (2015)
Polymerization of Ethylene by Silica-Supported Dinuclear CrIII Sites through an Initiation Step Involving C-H Bond Activation
Matthew P. Conley et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides
Jesper J. H. B. Sattler et al.
CHEMICAL REVIEWS (2014)
Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates
Murielle F. Delley et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Propylene Hydrogenation and Propane Dehydrogenation by a Single-Site Zn2+ on Silica Catalyst
Neil M. Schweitzer et al.
ACS CATALYSIS (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments
Albert Rimola et al.
CHEMICAL REVIEWS (2013)
Design Strategies for the Molecular Level Synthesis of Supported Catalysts
Staci L. Wegener et al.
ACCOUNTS OF CHEMICAL RESEARCH (2012)
How to Conceptualize Catalytic Cycles? The Energetic Span Model
Sebastian Kozuch et al.
ACCOUNTS OF CHEMICAL RESEARCH (2011)
Universal transition state scaling relations for (de)hydrogenation over transition metals
S. Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
C-H Bond Activation and Organometallic Intermediates on Isolated Metal Centers on Oxide Surfaces
Christophe Coperet
CHEMICAL REVIEWS (2010)
Direct energy functional minimization under orthogonality constraints
Valery Weber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Superlinearly converging dimer method for transition state search
Johannes Kaestner et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Dehydrogenation of paraffins: synergies between catalyst design and reactor engineering
D Sanfilippo et al.
CATALYSIS TODAY (2006)
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
A Heyden et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
THEORETICAL CHEMISTRY ACCOUNTS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites an silica.: Part I.: C-H activation by σ-bond metathesis
S Lillehaug et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2004)
An efficient orbital transformation method for electronic structure calculations
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Homogeneous and heterogeneous catalysis: Bridging the gap through surface organometallic chemistry
C Coperet et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)
Understanding and exploiting C-H bond activation
JA Labinger et al.
NATURE (2002)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Incorporation of gallium into zeolites: Syntheses, properties and catalytic application
R Fricke et al.
CHEMICAL REVIEWS (2000)
分享论文
