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Mechanistic Study of 1,3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Coke Formation and Its Effect on Internal Mass Transfer and Selectivity in Pd-Catalysed Acetylene Hydrogenation

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Hydrogenation of Acetylene over Ni/NiAl2O4Catalyst: Characterization, Coking, and Reaction Studies

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Incorporation of Deuterium in Coke Formed on an Acetylene Hydrogenation Catalyst

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The Role of Coke in Acetylene Hydrogenation on Pd/α-Al2O3

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The Hydrogenation of Acetylene Catalyzed by Palladium: Hydrogen Pressure Dependence

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Interstitial carbon in palladium

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Coexistence of hydrogen and carbon solutes in the palladium lattice

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Three-stage deactivation of Pd/SiO2 and Pd-Ag/SiO2 catalysts during the selective hydrogenation of acetylene

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Formation of C4 species in the deactivation of a Pd/SiO2 catalyst during the selective hydrogenation of acetylene

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Deactivation behavior of a TiO2-added Pd catalyst in acetylene hydrogenation

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Palladium–gallium intermetallic compounds for the selective hydrogenation of acetylenePart I: Preparation and structural investigation under reaction conditions

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Palladium–gallium intermetallic compounds for the selective hydrogenation of acetylenePart II: Surface characterization and catalytic performance

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Partial hydrogenation of propyne over copper-based catalysts and comparison with nickel-based analogues

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Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium

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Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study

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The oligomerization of acetylene in hydrogen over Ni/SiO2 catalysts: Product distribution and pathways

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Performance of Si-modified Pd catalyst in acetylene hydrogenation: catalyst deactivation behavior

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Hydrogenation of carbon–carbon multiple bonds: chemo-, regio- and stereo-selectivity

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Poisoning and deactivation of palladium catalysts

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Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation

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Formation of interstitial palladium-carbon phase by interaction of ethylene, acetylene, and carbon monoxide with palladium

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General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C−H and C−O Bond Breaking/Making on Flat, Stepped, and Kinked Metal Surfaces

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Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces

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Pd−Ga Intermetallic Compounds as Highly Selective Semihydrogenation Catalysts

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Evidence To Challenge the Universality of the Horiuti–Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti–Polanyi Mechanism

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Cooperative Effects in Ternary Cu−Ni−Fe Catalysts Lead to Enhanced Alkene Selectivity in Alkyne Hydrogenation

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First-Principles Analysis of the Effects of Alloying Pd with Ag for the Catalytic Hydrogenation of Acetylene−Ethylene Mixtures

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Selectivity Control for the Catalytic 1,3-Butadiene Hydrogenation on Pt(111) and Pd(111) Surfaces: Radical versus Closed-Shell Intermediates

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Reaction Mechanisms of Crotonaldehyde Hydrogenation on Pt(111): Density Functional Theory and Microkinetic Modeling

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Insights into the Staggered Nature of Hydrogenation Reactivity over the 4d Transition Metals

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Formation of C4 Oligomers in Hydrogenation of Acetylene over Pd/Al2O3 and Pd/TiO2 Catalysts

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A Catalysed Reaction of Hydrogen with Water

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Catalysed Reaction of Hydrogen with Water and the Nature of Over-voltage

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Catalytic Interchange of Hydrogen between Water and Ethylene and between Water and Benzene

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Molecular understanding of alkyne hydrogenation for the design of selective catalysts

inferredcites →https://doi.org/10.1039/c1cc14922aopenalex-snapshot

Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory

inferredcites →https://doi.org/10.1039/c1cp22512jopenalex-snapshot

Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study

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A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2

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Exchange reactions of hydrogen on metallic catalysts

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CH x hydrogenation on Co(0001): A density functional theory study

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Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation

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Selective Hydrogenation of Ethyne in Ethene‐Rich Streams on Palladium Catalysts. Part 1. Effect of Changes to the Catalyst During Reaction

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Selective Hydrogenation of Ethyne in Ethene‐Rich Streams on Palladium Catalysts, Part 2: Steady‐State Kinetics and Effects of Palladium Particle Size, Carbon Monoxide, and Promoters

inferredcites →https://doi.org/10.1103/physrevb.45.13244openalex-snapshot

Accurate and simple analytic representation of the electron-gas correlation energy

inferredcites →https://doi.org/10.1103/physrevb.47.558openalex-snapshot

Ab initio molecular dynamics for liquid metals

inferredcites →https://doi.org/10.1103/physrevb.49.14251openalex-snapshot

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot

Projector augmented-wave method

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

inferredcites →https://doi.org/10.1103/physrevb.57.r12705openalex-snapshot

Acetylene structure and dynamics on Pd(111)

inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot

From ultrasoft pseudopotentials to the projector augmented-wave method

inferredcites →https://doi.org/10.1103/physrevlett.80.3650openalex-snapshot

CO Oxidation on Pt(111): AnAb InitioDensity Functional Theory Study

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Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Competition of C‐C bond formation and C‐H bond formation For acetylene hydrogenation on transition metals: A density functional theory study

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Tailoring electronic properties and kinetics behaviors of Pd/N‐CNTs catalysts for selective hydrogenation of acetylene

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Investigation on the chemical active sites of copper nanoclusters as nanocatalyst for the adsorption of acetylene: calibration of DFT method and basis set

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Continuous Hydrogenation of Monovinylacetylene for 1,3-Butadiene Production Catalyzed by Ionic Liquid Stabilized Pd Nanoparticles

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Molybdenum nitrides: a study of synthesis variables and catalytic performance in acetylene hydrogenation

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Confinement of ultrasmall Pd nanoparticles by layered covalent triazine frameworks for semihydrogenation of acetylene

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Alloying effect on the C–C coupling reactions in acetylene hydrogenation by palladium-coinage metal alloys, a DFT study and microkinetic modeling

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Precise recognition of catalyst deactivation during acetylene hydrogenation studied with the advanced TEMKIN reactor

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The cost-effective Cu-based catalysts for the efficient removal of acetylene from ethylene: The effects of Cu valence state, surface structure and surface alloying on the selectivity and activity

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Core-shell Cu@nPd1Cu3(n = 1–4) catalysts for C2H2 semi-hydrogenation: Unraveling the role of shell thickness in modulating catalytic performance

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In situ investigation of nanocatalysts in gas atmosphere by transmission electron microscopy

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C2H2 selective hydrogenation over transition metal carbide (MxCy): Probing into the influences of crystal facet, M type and M: C ratio on C2H4 activity, selectivity and catalyst stability

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Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.