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Title: Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysis

Journal Article · · Chemical Engineering Journal

Sponsoring Organization:
USDOE Office of Electricity (OE), Advanced Grid Research & Development. Power Systems Engineering Research
Grant/Contract Number:
2018YFB0604700
OSTI ID:
1637053
Journal Information:
Chemical Engineering Journal, Journal Name: Chemical Engineering Journal Vol. 377 Journal Issue: C; ISSN 1385-8947
Publisher:
ElsevierCopyright Statement
Country of Publication:
Switzerland
Language:
English
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science

References (64)

Shale Gas Revolution: An Opportunity for the Production of Biobased Chemicals? journal October 2013
Unconventional Chemistry for Unconventional Natural Gas journal October 2012
Light alkane dehydrogenation to light olefin technologies: a comprehensive review journal January 2015
Physicochemical Stabilization of Pt against Sintering for a Dehydrogenation Catalyst with High Activity, Selectivity, and Durability journal April 2016
The Positive Role of Hydrogen on the Dehydrogenation of Propane on Pt(111) journal October 2017
Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation journal April 2018
Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides journal August 2014
DFT study of propane dehydrogenation on Pt catalyst: effects of step sites journal January 2011
First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts journal April 2012
Tuning selectivity and stability in propane dehydrogenation by shaping Pt particles: A combined experimental and DFT study journal December 2014
Lattice-Confined Sn (IV/II) Stabilizing Raft-Like Pt Clusters: High Selectivity and Durability in Propane Dehydrogenation journal September 2017
Size-Dependent Reaction Mechanism and Kinetics for Propane Dehydrogenation over Pt Catalysts journal September 2015
Role of Sn in the Regeneration of Pt/γ-Al 2 O 3 Light Alkane Dehydrogenation Catalysts journal March 2016
The role of metallic Sn species in catalytic dehydrogenation of propane: Active component rather than only promoter journal December 2016
Ethane and propane dehydrogenation over PtIr/Mg(Al)O journal October 2015
Effects of Ga doping on Pt/CeO 2 -Al 2 O 3 catalysts for propane dehydrogenation journal June 2016
Propane dehydrogenation over Pt–Cu bimetallic catalysts: the nature of coke deposition and the role of copper journal January 2014
Origin of the Robust Catalytic Performance of Nanodiamond–Graphene-Supported Pt Nanoparticles Used in the Propane Dehydrogenation Reaction journal April 2017
The influences of Mg/Al molar ratio on the properties of PtIn/Mg(Al)O- x catalysts for propane dehydrogenation reaction journal January 2016
Alloy catalysts designed from first principles journal October 2004
Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core–shell nanoparticles for oxygen reduction reaction journal January 2016
Synthesis and Characterization of Co/CdSe Core/Shell Nanocomposites:  Bifunctional Magnetic-Optical Nanocrystals journal January 2005
Synthesis of Pt–Pd Core–Shell Nanostructures by Atomic Layer Deposition: Application in Propane Oxidative Dehydrogenation to Propylene journal September 2012
Synthesis, Characterization, and Structure-Selective Extraction of 1−3-nm Diameter AuAg Dendrimer-Encapsulated Bimetallic Nanoparticles journal December 2004
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals journal June 2004
Ni/Pt(111) Bimetallic Surfaces:  Unique Chemistry at Monolayer Ni Coverage journal January 2002
Atomic Layer-by-Layer Deposition of Pt on Pd Nanocubes for Catalysts with Enhanced Activity and Durability toward Oxygen Reduction journal May 2014
Dehydrogenation of cyclohexene on ordered Sn/Pt(111) surface alloys journal March 1994
Computational Screening of Near-Surface Alloys for CO 2 Electroreduction journal March 2018
Predicted Trends of Core−Shell Preferences for 132 Late Transition-Metal Binary-Alloy Nanoparticles journal October 2009
Surface segregation energies in transition-metal alloys journal June 1999
Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles journal November 2008
Preferential CO Oxidation in Hydrogen: Reactivity of Core−Shell Nanoparticles
  • Nilekar, Anand Udaykumar; Alayoglu, Selim; Eichhorn, Bryan
  • Journal of the American Chemical Society, Vol. 132, Issue 21, p. 7418-7428 https://doi.org/10.1021/ja101108w
journal June 2010
Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and Pd ML / R e ( 0001 ) , Re ML / P d ( 111 ) pseudomorphic overlayers journal August 1999
Ru–Pt core–shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen journal March 2008
Ab initiomolecular dynamics for liquid metals journal January 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Projector augmented-wave method journal December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple journal October 1996
Optimization methods for finding minimum energy paths journal April 2008
Special points for Brillouin-zone integrations journal June 1976
High-precision sampling for Brillouin-zone integration in metals journal August 1989
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal October 1999
DFT studies of dry reforming of methane on Ni catalyst journal November 2009
Exchange reactions of hydrogen on metallic catalysts journal January 1934
Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111) journal April 2010
Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces journal April 2011
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation journal June 2012
Platinum Monolayer Fuel Cell Electrocatalysts journal November 2007
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces journal July 2007
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces journal December 2011
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis journal May 2004
Inertia and driving force of chemical reactions journal January 1938
Acid and Basic Catalysis. journal October 1928
The nature of the active site in heterogeneous metal catalysis journal January 2008
A comparative study on different regeneration processes of Pt-Sn/γ-Al2O3 catalysts for propane dehydrogenation journal January 2018
New design paradigm for heterogeneous catalysts journal April 2015
Towards the computational design of solid catalysts journal April 2009
Universal transition state scaling relations for (de)hydrogenation over transition metals journal January 2011
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene journal June 2008
Hydrolytic dehydrogenation of ammonia borane catalyzed by carbon supported Co core–Pt shell nanoparticles journal March 2011