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。Computational Methods in Heterogeneous Catalysis
Benjamin W. J. Chen et al.
CHEMICAL REVIEWS (2021)
Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis
Saurabh Bhandari et al.
ACCOUNTS OF CHEMICAL RESEARCH (2020)
Ethylene versus ethane: A DFT-based selectivity descriptor for efficient catalyst screening
Lang Xu et al.
JOURNAL OF CATALYSIS (2018)
Unraveling the Role of the Rh-ZrO2 Interface in the Water-Gas-Shift Reaction via a First-Principles Microkinetic Study
Minttu M. Kauppinen et al.
ACS CATALYSIS (2018)
Ethylene polymerization and hydrodechlorination of 1,2-dichloroethane mediated by nickel(II) covalently anchored to silica xerogels
Julien G. Mahy et al.
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY (2017)
Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems
Srinivas Rangarajan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW-corrected study
Srinivas Rangarajan et al.
AICHE JOURNAL (2015)
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends
Andrew J. Medford et al.
CATALYSIS LETTERS (2015)
Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments
Suyash Singh et al.
AICHE JOURNAL (2014)
Hydrodechlorination of 1,2-dichloroethane on nickel loaded Beta zeolite modified by copper: Influence of nickel and copper state on product selectivity
Rafal Baran et al.
CATALYSIS TODAY (2014)
Density Functional Theory and Reaction Kinetics Studies of the Water-Gas Shift Reaction on Pt-Re Catalysts
Ronald Carrasquillo-Flores et al.
CHEMCATCHEM (2013)
Catalytic activity of HAlBEA and NixHAlBEA zeolites in hydrogen-assisted dehydrochlorination of 1,2-dichloroethane into vinyl chloride monomer
R. Baran et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2013)
Effect of catalyst pre-reduction temperature on the reaction of 1,2-dichloroethane and H2 catalyzed by SiO2-supported PtCu bimetallics
Lindney N. Akonwie et al.
APPLIED CATALYSIS A-GENERAL (2012)
Enhanced selective hydrodechlorination of 1,2-dichloroethane to ethylene on Pt-Ag/TiO2 catalysts prepared by sequential photodeposition
Yuxiang Han et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2012)
Synthesis of Pt-Cu/SiO2 catalysts with different structures and their application in hydrodechlorination of 1,2-dichloroethane
Xing Wei et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2012)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2012)
Supported Transition Metal Catalysts for Hydrodechlorination Reactions
Mark A. Keane
CHEMCATCHEM (2011)
Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts
Rostam J. Madon et al.
JOURNAL OF CATALYSIS (2011)
Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation
L. C. Grabow et al.
ACS CATALYSIS (2011)
Assessment of the Intrinsic Bioremediation Capacity of an Eutrophic River Sediment Polluted by Discharging Chlorinated Aliphatic Hydrocarbons: A Compound-Specific Isotope Approach
Thomas K. Kuhn et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2009)
Cleaner water using bimetallic nanoparticle catalysts
Michael S. Wong et al.
JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY (2009)
Relationship between adsorption properties of Pt-Cu/SiO2 catalysts and their catalytic performance for selective hydrodechlorination of 1,2-dichloroethane to ethylene
Lin Li et al.
THERMOCHIMICA ACTA (2009)
Mechanism of the water gas shift reaction on Pt: First principles, experiments, and microkinetic modeling
Lars C. Grabow et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Models of active sites in supported cu metal catalysts in 1,2-dichloroethane dechlorination. DFT analysis
V. I. Avdeev et al.
JOURNAL OF STRUCTURAL CHEMISTRY (2007)
DFT analysis of the mechanism of 1,2-dichloroethane dechlorination on supported Cu-Pt bimetallic catalysts
V. I. Avdeev et al.
JOURNAL OF STRUCTURAL CHEMISTRY (2007)
Chlorinated solvents in groundwater of the United States
Michael J. Moran et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2007)
Hydrodechlorination over zeolite supported catalysts -: Clarification of reaction mechanism
Istvan Hannus et al.
JOURNAL OF THE JAPAN PETROLEUM INSTITUTE (2006)
Catalytic hydrodechlorination over Pd supported on amorphous and structured carbon
C Amorim et al.
JOURNAL OF CATALYSIS (2005)
Pd-Ag/SiO2 and Pd-Cu/SiO2 cogelled xerogel catalysts for selective hydrodechlorination of 1,2-dichloroethane into ethylene
S Lambert et al.
CATALYSIS TODAY (2005)
Hydrogen-assisted 1,2-dichloroethane dechlorination catalyzed by Pt-Sn/SiO2 catalysts of different preparations
WD Rhodes et al.
JOURNAL OF CATALYSIS (2005)
Catalytic chemistry of chloro- and chlorofluorocarbon dehalogenation: from macroscopic observations to molecular level understanding
VI Kovalchuk et al.
APPLIED CATALYSIS A-GENERAL (2004)
Hydrodechlorination over Pd-Pt/Al2O3 catalysts -: A comparative study of chlorine removal from dichlorodifluoromethane, carbon tetrachloride and 1,2-dichloroethane
M Legawiec-Jarzyna et al.
APPLIED CATALYSIS A-GENERAL (2004)
Hydrodechlorination of dichlorodifluoromethane, carbon tetrachloride and 1,2-dichloroethane over Pt/Al2O3 catalysts
M Legawiec-Jarzyna et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2004)
Molecular-level descriptions of surface chemistry in kinetic models using density functional theory
AA Gokhale et al.
CHEMICAL ENGINEERING SCIENCE (2004)
A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior
J Greeley et al.
SURFACE SCIENCE (2003)
Hydrogen-assisted 1,2-dichloroethane dechlorination catalyzed by Pt-Cu/SiO2:: Evidence for different functions of Pt and Cu sites
VY Borovkov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Metal-mediated reductive hydrodehalogenation of organic halides
F Alonso et al.
CHEMICAL REVIEWS (2002)
Hydrodechlorination of 1,2-dichloroethane catalyzed by Pt-Cu/C: effect of catalyst pretreatment
DR Luebke et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2002)
Hydrogenolysis of organohalogen compounds over palladium supported catalysts
FJ Urbano et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2001)
Palladium-silver sol-gel catalysts for selective hydrodechlorination of 1,2-dichloroethane into ethylene III. Kinetics and reaction mechanism
B Heinrichs et al.
JOURNAL OF CATALYSIS (2001)
Catalytic oxidation of chlorobenzene on supported manganese oxide catalysts
Y Liu et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2001)
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)
分享论文
