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Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2]
  1. Department of Chemistry, University of Kansas, 1567 Irving Hill Road, Lawrence, Kansas 66045, United States; OSTI
  2. Department of Chemistry, University of Kansas, 1567 Irving Hill Road, Lawrence, Kansas 66045, United States

Not provided.

Research Organization:
Univ. of Kansas, Lawrence, KS (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019488
OSTI ID:
2421346
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 10 Vol. 127; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (49)

Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids journal October 2017
Amide and Peptide Bond Formation: Interplay between Strained Ring Defects and Silanol Groups at Amorphous Silica Surfaces journal October 2016
Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study journal January 2014
Characterization of amorphous silica based catalysts using DFT computational methods journal September 2020
Surface Acidity Characterization of Metal-Doped Amorphous Silicates via Py-FTIR and 15 N NMR Simulations journal June 2020
Amorphous SiO 2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures journal January 2016
A density functional theory study of ethylene epoxidation catalyzed by niobium-doped silica journal December 2016
Pseudo-Bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicate Surfaces journal January 2009
Application of Jarzynski’s equality in simple versus complex systems journal March 2007
How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers? journal December 1996
Nature of WO x Sites on SiO 2 and Their Molecular Structure–Reactivity/Selectivity Relationships for Propylene Metathesis journal April 2016
What Do the Niobium Framework Sites Look Like in Redox Zeolites? A Combined Theoretical and Experimental Investigation journal January 2010
Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations journal December 2008
Computational Kinetic Discrimination of Ethylene Polymerization Mechanisms for the Phillips (Cr/SiO 2 ) Catalyst journal May 2015
A Reinvestigation of the Dimer of para-Benzoquinone and Pyrimidine with MP2, CCSD(T), and DFT Using Functionals Including Those Designed to Describe Dispersion journal July 2012
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations journal January 2007
Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates journal September 2017
Force fields for silicas and aluminophosphates based on ab initio calculations journal April 1990
Ethylene polymerization catalysis over chromium oxide journal September 1970
Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression journal January 2020
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Non-self-averaging nucleation rate due to quenched disorder journal December 2011
Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation journal April 2014
Cluster Model Simulations of Metal-Doped Amorphous Silicates for Heterogeneous Catalysis journal November 2021
Structure of Monomeric Chromium(VI) Oxide Species Supported on Silica: Periodic and Cluster DFT Studies journal April 2013
Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error journal October 2012
The Structure of Active Centers and the Ethylene Polymerization Mechanism on the Cr/SiO 2 Catalyst:  A Frontier for the Characterization Methods journal January 2005
Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity journal May 2013
Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model journal May 2008
Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm journal January 2019
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces journal June 2015
Atomistic simulations of amorphous alumina surfaces journal August 2006
The Nonequilibrium Thermodynamics of Small Systems journal July 2005
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Predicted Properties of Active Catalyst Sites on Amorphous Silica: Impact of Silica Preoptimization Protocol journal August 2021
Model silica pores with controllable surface chemistry for molecular dynamics simulatinos journal January 2005
Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis journal October 2021
Testing a Two-State Model of Nanoconfined Liquids:  Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores journal December 2006
Towards highly selective ethylene epoxidation catalysts using hydrogen peroxide and tungsten- or niobium-incorporated mesoporous silicate (KIT-6) journal January 2014
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces journal May 2007
A quantum mechanical study of dehydrationvs.decarbonylation of formamide catalysed by amorphous silica surfaces journal January 2020
Investigation of the preparation and catalytic activity of supported Mo, W, and Re oxides as heterogeneous catalysts in olefin metathesis journal January 2016
Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture journal January 2015
Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model journal December 2011
Olefin Metathesis by Supported Metal Oxide Catalysts journal June 2014
Single atom catalysts on amorphous supports: A quenched disorder perspective journal March 2015
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales journal February 2022
Computational Multinuclear NMR Characterization of Metal-Doped Amorphous Silica Catalysts journal October 2018

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