Journal ArticleDOI
Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations
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TLDR
In this article, first-principle density functional theory (DFT) calculations were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces.About:
This article is published in Journal of Catalysis.The article was published on 2009-12-10. It has received 240 citations till now. The article focuses on the topics: Dehydrogenation & Acetylene.read more
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Ag Alloyed Pd Single-Atom Catalysts for Efficient Selective Hydrogenation of Acetylene to Ethylene in Excess Ethylene
Guang Xian Pei,Guang Xian Pei,Xiaoyan Liu,Aiqin Wang,Adam F. Lee,Mark A. Isaacs,Lin Li,Xiaoli Pan,Xiaofeng Yang,Xiaodong Wang,Zhijun Tai,Karen Wilson,Tao Zhang +12 more
TL;DR: In this article, a series of Ag alloyed Pd single-atom catalysts, supported on silica gel, were prepared by a simple incipient wetness co-impregnation method and applied to the selective hydrogenation of acetylene in an ethylene-rich stream under conditions close to the front-end employed by industry.
Journal ArticleDOI
Pd−Ga Intermetallic Compounds as Highly Selective Semihydrogenation Catalysts
TL;DR: The intermetallic compounds Pd(3)Ga(7), PdGa, and Pd (2)Ga are found to be highly selective semihydrogenation catalysts for acetylene outperforming established systems.
Journal ArticleDOI
Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes
Quanchen Feng,Shu Zhao,Yu Wang,Juncai Dong,Wenxing Chen,Dongsheng He,Dingsheng Wang,Jun Yang,Yuanmin Zhu,Hailiang Zhu,Lin Gu,Zhi Li,Yuxi Liu,Rong Yu,Jun Li,Yadong Li +15 more
TL;DR: Based on density functional theory modeling, it is demonstrated that the (110) surface of Pm3̅m PdIn with single-atom Pd sites shows high selectivity for semihydrogenation of acetylene, whereas the (111)surface of P4/mmm Pd3In with Pd trimer sites shows low selectivity.
Journal ArticleDOI
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
TL;DR: In this paper, the authors provide a perspective on multiscale modeling of catalytic reactions with emphasis on mechanism development and application to complex and emergent systems, and discuss the bond-order conservation method for thermochemistry and activation energy estimation.
Journal ArticleDOI
PdZn Intermetallic Nanostructure with Pd–Zn–Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene
Huiran Zhou,Huiran Zhou,Xiaofeng Yang,Lin Li,Xiaoyan Liu,Yanqiang Huang,Xiaoli Pan,Aiqin Wang,Jun Li,Tao Zhang +9 more
TL;DR: In this paper, the PdZn intermetallic nanostructure with Pd-Zn-Pd ensembles is shown to be both highly active and selective for the semihydrogenation of acetylene to ethylene, which is usually inaccessible due to the sequential hydrogenation to ethane.
References
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
Georg Kresse,Juergen Hafner +1 more
TL;DR: In this paper, the authors proposed a pseudowave function inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence.
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Principles of Adsorption and Reaction on Solid Surfaces
TL;DR: The Structure of Solid Surfaces and Adsorbate Overlayers as discussed by the authors, the Binding of Molecules to Surfaces, and the Kinetics of Adsorption are discussed.
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Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
TL;DR: In this paper, the authors define the parameterization and performance of MMFF94 for intermolecular interactions and describe the novel buffered functional forms used for treating van der Waals (vdW) and electrostatic interactions.