Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Simple Model and Spectral Analysis for a Fluxional Catalyst: Intermediate Abundances, Pathway Fluxes, Rates, and Transients

Journal Article · · ACS Catalysis
 [1]
  1. Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States

Not provided.

Research Organization:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-03ER15467
OSTI ID:
1978315
Journal Information:
ACS Catalysis, Vol. 12, Issue 13; ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (67)

The past, present and future of heterogeneous catalysis journal July 2012
Catalysis Research of Relevance to Carbon Management:  Progress, Challenges, and Opportunities journal April 2001
Computational Methods in Heterogeneous Catalysis journal December 2020
Adaptive kinetic Monte Carlo for first-principles accelerated dynamics journal September 2008
The Constitution and Fundamental Properties of Solids and Liquids. part i. Solids. journal November 1916
General Principles journal May 1943
E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES journal October 2002
Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures journal February 2006
Perspective: Stochastic algorithms for chemical kinetics journal May 2013
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design journal June 2016
Machine learning for heterogeneous catalyst design and discovery journal May 2018
Machine learning in catalysis journal April 2018
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems journal July 2021
Extracting Knowledge from Data through Catalysis Informatics journal June 2018
Molecular Modelling for Reactor Design journal June 2018
First-principles-based multiscale modelling of heterogeneous catalysis journal June 2019
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment journal December 2012
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior journal October 2011
Kinetics on ideal and real surfaces journal March 1956
Single-Molecule Kinetics of Styrene Hydrogenation on Silica-Supported Vanadium: The Role of Disorder for Single-Atom Catalysts journal September 2021
Cluster Model Simulations of Metal-Doped Amorphous Silicates for Heterogeneous Catalysis journal November 2021
Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity journal May 2013
Single atom catalysts on amorphous supports: A quenched disorder perspective journal March 2015
Characterization of amorphous silica based catalysts using DFT computational methods journal September 2020
Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates journal September 2017
Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111) journal June 2008
Consequences of adsorbate-adsorbate interactions for apparent kinetics of surface catalytic reactions journal January 2022
The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics journal September 2004
On the mathematical status of the pseudo-steady state hypothesis of biochemical kinetics journal March 1967
Mechanism of the chlorotris(triphenylphosphine) rhodium(I)-catalyzed hydrogenation of alkenes. The reaction of chlorodihydridotris(triphenyl-phosphine)rhodium(III) with cyclohexene journal January 1977
On the mechanism of the Co2(CO)8 catalyzed hydroformylation of olefins in hydrocarbon solvents. A high pressure UV and IR study journal April 1984
A Unified View of “How Allostery Works” journal February 2014
Structural, Electronic, and Impurity-Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters journal March 2003
Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt13 journal August 2015
Methane Activation at the Pd/CeO 2 Interface journal December 2016
Ethylene Dehydrogenation on Pt 4,7,8 Clusters on Al 2 O 3 : Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies journal April 2017
Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt 7 on Al 2 O 3 journal March 2018
Neural-network-enhanced evolutionary algorithm applied to supported metal nanoparticles journal May 2018
Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling journal March 2020
Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces journal January 2020
CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium, and Platinum: An ab Initio Thermodynamics Study journal April 2014
Consequences of Metal–Oxide Interconversion for C–H Bond Activation during CH 4 Reactions on Pd Catalysts journal October 2013
A Note on the Kinetics of Enzyme Action journal January 1925
Steady State Kinetics of Any Catalytic Network: Graph Theory, the Energy Span Model, the Analogy between Catalysis and Electrical Circuits, and the Meaning of “Mechanism” journal August 2015
Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis journal December 2009
Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst journal December 2020
Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis journal September 2021
Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts journal January 2021
Kinetic asymmetry allows macromolecular catalysts to drive an information ratchet journal August 2019
A new approach to first-order chemical reaction systems journal January 1963
Reactive flux and folding pathways in network models of coarse-grained protein dynamics journal May 2009
Derivations of Onsager's Reciprocal Relations journal November 1954
IV. On the dynamical theory of gases journal January 1867
Markov models of molecular kinetics: Generation and validation journal May 2011
Introduction to the Kinetic Monte Carlo Method book January 2007
Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants journal May 2010
A local superbasin kinetic Monte Carlo method journal April 2013
A new algorithm for Monte Carlo simulation of Ising spin systems journal January 1975
Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers journal November 2012
Chemical Dynamics in Condensed Phases book April 2006
Perspectives on Computational Catalysis for Metal Nanoparticles journal August 2019
Principles of Condensed Matter Physics book January 1995
Heterogeneous Pair Approximation of Methanol Oxidation on TiO2 Reveals Two Reaction Pathways journal January 2022
Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique journal April 2015
Machine-Learned Corrections to Mean-Field Microkinetic Models at the Fast Diffusion Limit journal September 2021
Dynamic Interconversion of Metal Active Site Ensembles in Zeolite Catalysis journal June 2021
Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles journal March 2015

Related Subjects