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

Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + U

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2]
  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
DOE Contract Number:
NA0003965
OSTI ID:
1977922
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 2; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (129)

Density Functional Theory in Surface Science and Heterogeneous Catalysis journal September 2006
First-Principles and Thermodynamics Study of Compositionally Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-Rich Lithium Nickel Manganese Cobalt Oxide journal October 2018
Theoretical Insights into Heterogeneous (Photo)electrochemical CO 2 Reduction journal October 2018
Theoretical insights into the surface physics and chemistry of redox-active oxides journal May 2020
Low-Cost Pt Alloys for Heterogeneous Catalysis Predicted by Density Functional Theory and Active Learning journal July 2021
Computational Methods in Heterogeneous Catalysis journal December 2020
The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits journal January 2004
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear? journal June 2005
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ journal March 2007
Many-electron self-interaction error in approximate density functionals journal November 2006
Many-electron self-interaction and spin polarization errors in local hybrid density functionals journal October 2010
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008
Insights into Current Limitations of Density Functional Theory journal August 2008
Challenges for Density Functional Theory journal December 2011
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations journal October 1997
Self-interaction error of local density functionals for alkali–halide dissociation journal April 2006
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals journal November 2006
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction journal April 1994
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces journal September 2017
On the Accuracy of Density Functional Theory in Zeolite Catalysis journal July 2019
Adsorbate−Adsorbate Interactions and Chemisorption at Different Coverages Studied by Accurate ab initio Calculations:  CO on Transition Metal Surfaces † journal March 2006
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals journal October 2015
DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces journal March 2014
The CO/Pt(111) Puzzle † journal May 2001
Towards an Exact Treatment of Exchange and Correlation in Materials: Application to the “CO Adsorption Puzzle” and Other Systems journal April 2007
Significance of single-electron energies for the description of CO on Pt(111) journal August 2003
Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example journal November 2016
CO on Pt(111) puzzle: A possible solution journal August 2002
Density functional theory for transition metals and transition metal chemistry journal January 2009
Surface-Specific DFT + U Approach Applied to α-Fe 2 O 3 (0001) journal February 2016
Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional journal March 2011
Functional designed to include surface effects in self-consistent density functional theory journal August 2005
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal March 1999
Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)] journal January 2009
More accurate generalized gradient approximation for solids journal June 2006
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation journal June 2012
The AM05 density functional applied to solids journal February 2008
Hybrid functionals applied to extended systems journal January 2008
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal June 2006
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats journal May 2013
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Tuned Range-Separated Hybrids in Density Functional Theory journal March 2010
Screened hybrid density functionals for solid-state chemistry and physics journal January 2009
H 2 Dissociation and Water Evolution on Silver-Decorated CeO 2 (111): A Hybrid Density Functional Theory Investigation journal June 2019
Electronic Effects in the Activation of Supported Metal Clusters:  Density Functional Theory Study of H 2 Dissociation on Cu/SiO 2 journal September 1999
Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms journal October 2013
Electronic structure of bulk AnO 2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO 2 and PuO 2 from hybrid density functional theory within the periodic electrostatic embedded cluster method journal December 2016
Ab Initio Modeling of the Metal−Support Interface:  The Interaction of Ni, Pd, and Pt on MgO(100) journal February 1998
Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods journal July 2012
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights journal March 2009
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods journal March 2005
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics † journal December 2008
CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional journal December 2004
CO adsorption on metal surfaces: a hybrid density functional study with plane wave basis set (abstract only) journal January 2008
Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory journal August 2007
Exact exchange in ab initio molecular dynamics: An efficient plane-wave based algorithm journal March 1998
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds journal August 2010
Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions journal October 2018
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal August 1995
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal January 2005
Perspective: Treating electron over-delocalization with the DFT+U method journal June 2015
Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study journal July 2015
Performance of DFT+ U Approaches in the Study of Catalytic Materials journal November 2016
State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level journal January 2012
Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO 2 in a Water Environment and Implications for Reactivity under Ambient Conditions journal February 2017
First-Principles Modeling of Electrochemical Water Oxidation on MnO:ZnO(001) journal January 2014
Adsorption and Reactions of O 2 on Anatase TiO 2 journal April 2014
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis journal June 2021
Optimal methodology for explicit solvation prediction of band edges of transition metal oxide photocatalysts journal July 2019
Accurate surface and adsorption energies from many-body perturbation theory journal July 2010
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? journal August 2019
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals journal January 2021
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides journal November 2015
Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper journal June 2013
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U journal January 2018
Does DFT+U mimic hybrid density functionals? journal July 2016
Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines journal March 2016
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis journal January 2015
Electrolysis of water on oxide surfaces journal September 2007
Orientation-Dependent Oxygen Evolution Activities of Rutile IrO 2 and RuO 2 journal April 2014
Oxygen Vacancies as Active Sites for Water Dissociation on Rutile TiO 2 ( 110 ) journal December 2001
Facet-dependent electrocatalytic water splitting reaction on CeO2: A DFT + U study journal August 2020
Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO 2 Anatase journal December 2013
Why Do We Use the Materials and Operating Conditions We Use for Heterogeneous (Photo)Electrochemical Water Splitting? journal August 2020
Global and local curvature in density functional theory journal August 2016
Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error journal April 2021
Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials journal March 2014
Assessment of PBE+U and HSE06 methods and determination of optimal parameter U for the structural and energetic properties of rare earth oxides journal October 2020
Reaction pathways in the solid state and the Hubbard U correction journal March 2021
The Hubbard-U correction and optical properties of d 0 metal oxide photocatalysts journal December 2020
Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO 2 Polymorphs journal November 2010
A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory journal December 2016
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach journal September 2006
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst journal October 2013
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach journal September 2010
First-principles Hubbard U and Hund's J corrected approximate density functional theory predicts an accurate fundamental gap in rutile and anatase TiO 2 journal June 2020
Ligand Effects on the Linear Response Hubbard U : The Case of Transition Metal Phthalocyanines journal March 2019
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal July 2013
Extended DFT + U + V method with on-site and inter-site electronic interactions journal January 2010
Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals journal March 2011
CO adsorption on Cu(111) and Cu(001) surfaces: Improving site preference in DFT calculations journal October 2005
Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces journal December 2005
Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials journal September 2008
Using Wannier functions to improve solid band gap predictions in density functional theory journal April 2016
The atomic simulation environment—a Python library for working with atoms journal June 2017
The Inorganic Crystal Structure Database (ICSD)—Present and Future journal January 2004
Advanced capabilities for materials modelling with Quantum ESPRESSO journal October 2017
Generalized Gradient Approximation Made Simple journal October 1996
Optimized pseudopotentials journal January 1990
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations journal January 1970
The Convergence of a Class of Double-rank Minimization Algorithms: 2. The New Algorithm journal January 1970
A new approach to variable metric algorithms journal March 1970
A family of variable-metric methods derived by variational means journal January 1970
Conditioning of quasi-Newton methods for function minimization journal September 1970
Maximally localized Wannier functions: Theory and applications journal October 2012
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals journal March 1950
Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer journal September 2010
Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100) journal February 2004
Polaronic trapping of electrons and holes by native defects in anatase TiO 2 journal December 2009
Adapting DFT+ U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness journal July 2016
Method for locating low-energy solutions within DFT + U journal November 2010
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Rationale for mixing exact exchange with density functional approximations journal December 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999

Similar Records

Related Subjects

Chemistry
Physics