DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al 2 O 3 Catalysts: Reaction Mechanism and Influence of the ReO x Promoter

Journal Article · · ACS Catalysis
 [1];  [2]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [2]
  1. Department of Chemical and Biomolecular Engineering, University of Delaware, 150 Academy Street, Newark, Delaware 19716, United States, Catalysis Center for Energy Innovation, University of Delaware, 221 Academy Street, Newark, Delaware 19716, United States
  2. Catalysis Center for Energy Innovation, University of Delaware, 221 Academy Street, Newark, Delaware 19716, United States
  3. Catalysis Center for Energy Innovation, University of Delaware, 221 Academy Street, Newark, Delaware 19716, United States, Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, California 93106, United States

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0001004
OSTI ID:
1857565
Journal Information:
ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 15 Vol. 11; ISSN 2155-5435
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (59)

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation journal April 2014
A Stable Single-Site Palladium Catalyst for Hydrogenations journal July 2015
Hydroformylation of Olefins by a Rhodium Single-Atom Catalyst with Activity Comparable to RhCl(PPh 3 ) 3 journal November 2016
Comparison of the Full Catalytic Cycle of Hydroformylation Mediated by Mono- and Bis-Ligated Triphenylphosphine-Rhodium Complexes by Using DFT Calculations journal May 2015
Computational Approaches to Activity in Rhodium-Catalysed Hydroformylation journal May 2004
Isolation of Rhenium and ReOx Species within ZSM5 Channels and their Catalytic Function in the Activation of Alkanes and Alkanols journal April 2007
Chemisorption of CO on Pd(100): An lcgto-lsd cluster study journal May 1986
Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study journal October 2002
Study on catalysis by carbonyl cluster-derived SiO2-supported rhodium for ethylene hydroformylation journal January 1995
Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces journal August 2020
Ultrastable single-atom gold catalysts with strong covalent metal-support interaction (CMSI) journal July 2015
Chemisorption and magnetism: CO on Ni clusters journal November 1984
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Effects of crystallinity and morphology on the surface properties ofalumina journal May 1990
Experimental investigation of ethylene hydroformylation to propanal on Rh and Co based catalysts journal January 2014
A Single-Event Microkinetic model for ethylene hydroformylation to propanal on Rh and Co based catalysts journal August 2016
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation journal February 2020
Use of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces journal August 2004
Insights into the Bimetallic Effects of a RhCo Catalyst for Ethene Hydroformylation: Experimental and DFT Investigations journal September 2020
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces journal September 2017
Accuracy of Density Functional Theory for Predicting Kinetics of Methanol Synthesis from CO and CO 2 Hydrogenation on Copper journal July 2018
Promotion of Inorganic Phosphorus on Rh Catalysts in Styrene Hydroformylation: Geometric and Electronic Effects journal January 2021
Catalysis by Supported Single Metal Atoms journal November 2016
Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures journal January 2019
Synthesis of Heteroatom Rh–ReO x Atomically Dispersed Species on Al 2 O 3 and Their Tunable Catalytic Reactivity in Ethylene Hydroformylation journal October 2019
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis journal April 2013
A quantum theory of molecular structure and its applications journal July 1991
Applied Hydroformylation journal August 2012
Cobalt-Catalyzed Hydroformylation of Alkenes: Generation and Recycling of the Carbonyl Species, and Catalytic Cycle journal July 2009
Supported Single Pt 1 /Au 1 Atoms for Methanol Steam Reforming journal October 2014
Surface ReO x Sites on Al 2 O 3 and Their Molecular Structure–Reactivity Relationships for Olefin Metathesis journal January 2015
Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory journal May 2012
Rhodium-carbon monoxide surface chemistry: the involvement of surface hydroxyl groups on alumina and silica supports journal March 1988
The Reaction of Cobalt Hydrotetracarbonyl with Olefins journal October 1961
Activity of Rhodium-Catalyzed Hydroformylation:  Added Insight and Predictions from Theory journal June 2007
Selective Hydrogenolysis of Polyols and Cyclic Ethers over Bifunctional Surface Sites on Rhodium–Rhenium Catalysts journal August 2011
Origin of Pressure Effects on Regioselectivity and Enantioselectivity in the Rhodium-Catalyzed Hydroformylation of Styrene with ( S , S , S )-BisDiazaphos journal July 2010
Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts journal March 2020
Theoretical Study of the Dehydration Process of Boehmite to γ-Alumina journal June 2001
A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods:  The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries journal December 2003
Experimental (XAS, STEM, TPR, and XPS) and Theoretical (DFT) Characterization of Supported Rhenium Catalysts journal March 2011
DFT Study of the Ethylene Hydroformylation Catalytic Cycle Employing a HRh(PH 3 ) 2 (CO) Model Catalyst journal June 2001
HCo(CO) 3 -Catalyzed Propene Hydroformylation. Insight into Detailed Mechanism journal October 2003
Atomic-level insights in optimizing reaction paths for hydroformylation reaction over Rh/CoO single-atom catalyst journal December 2016
Thermally stable single atom Pt/m-Al2O3 for selective hydrogenation and CO oxidation journal July 2017
Reactions of CO2 and ethane enable CO bond insertion for production of C3 oxygenates journal April 2020
Identification of the active complex for CO oxidation over single-atom Ir-on-MgAl2O4 catalysts journal December 2018
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers journal December 2006
Optimization methods for finding minimum energy paths journal April 2008
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
A generalized solid-state nudged elastic band method journal February 2012
Surface chemistry and reactivity of α-MoO 3 toward methane: A SCAN-functional based DFT study journal July 2019
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal February 1997
SURFACE CHEMKIN-III: A Fortran package for analyzing heterogeneous chemical kinetics at a solid-surface - gas-phase interface journal May 1996
Current State of the Art of the Solid Rh-Based Catalyzed Hydroformylation of Short-Chain Olefins journal May 2020

Related Subjects