Online citations, reference lists, and bibliographies.
← Back to Search

Validation Of Density Functionals For Adsorption Energies On Transition Metal Surfaces.

Kaining Duanmu, D. Truhlar
Published 2017 · Chemistry, Medicine

Cite This
Download PDF
Analyze on Scholarcy
Share
The quantitative prediction of adsorption energies of radicals and molecules on surfaces is essential for the design and understanding of heterogeneous catalytic processes. A recent paper by Wellendorff et al. collected an experimental database of 39 reaction energies involving adsorption energies on transition metal surfaces that can be used as benchmarks for testing quantum mechanical electronic structure methods, and we compared the experimental data to Kohn-Sham density functional calculations with six exchange-correlation functionals. In this paper, we rearranged the data into two categories: open-shell radical adsorption reactions and closed-shell molecular adsorption reactions. We recalculated the adsorption energies with PBE, and we also calculated them with three functionals, M06-L, GAM, and MN15-L, that were not studied in the Wellendorff et al. paper; then we compared our results to the benchmark data. Of the nine functionals that have been compared to the databases, we find that BEEF-vdW, GAM, and RPBE perform best for the open-shell radical adsorption reactions, and MN15-L performs best for the closed-shell molecular adsorption, followed by BEEF-vdW and M06-L.
This paper references
10.1103/PHYSREVLETT.77.3865
Generalized Gradient Approximation Made Simple.
Perdew (1996)
10.1063/1.2436891
Experimental Vibrational Zero-Point Energies: Diatomic Molecules
K. Irikura (2007)
10.1103/PHYSREVB.50.17953
Projector augmented-wave method.
Blöchl (1994)
10.1063/1.2817618
A simple and efficient CCSD(T)-F12 approximation.
T. Adler (2007)
10.1021/JP065887L
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions.
K. Peterson (2006)
10.1063/1.1622924
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
K. Peterson (2003)
10.1103/PHYSREVLETT.80.890
Comment on “Generalized Gradient Approximation Made Simple”
Y. Zhang (1998)
10.1063/1.3054300
Simplified CCSD(T)-F12 methods: theory and benchmarks.
G. Knizia (2009)
10.1063/1.456153
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
T. H. Dunning (1989)
10.1021/JP021590L
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
B. Lynch (2003)
10.1103/PHYSREV.140.A1133
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn (1965)
10.1039/B508541A
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.
F. Weigend (2005)
10.1103/PHYSREVB.47.558
Ab initio molecular dynamics for liquid metals.
G. Kresse (1993)
10.1039/c5cp01425e
Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.
H. Yu (2015)
10.1103/PHYSREVB.59.7413
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
B. Hammer (1999)
10.1021/acs.jctc.5b01082
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.
H. Yu (2016)
10.1007/BF03156228
Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion
R. Gáspár (1954)
10.1103/PHYSREVB.85.235149
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
J. Wellendorff (2012)
10.1063/1.2370993
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Y. Zhao (2006)
10.1103/PHYSREVB.45.13244
Accurate and simple analytic representation of the electron-gas correlation energy.
Perdew (1992)
10.1016/J.SUSC.2015.03.023
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
J. Wellendorff (2015)
10.1021/JP207350R
The Energy of Hydroxyl Coadsorbed with Water on Pt(111)
W. Lew (2011)
10.1103/PhysRevLett.100.136406
Restoring the density-gradient expansion for exchange in solids and surfaces.
J. Perdew (2008)
10.1103/PhysRevB.59.1758
From ultrasoft pseudopotentials to the projector augmented-wave method
G. Kresse (1999)
10.1103/PHYSREVB.49.14251
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Kresse (1994)



This paper is referenced by
10.1021/acs.jctc.8b00288
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces.
A. Garza (2018)
10.26434/chemrxiv.7938137.v1
uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding
Minho Kim (2019)
10.1016/J.JCAT.2018.01.035
Ab initio study of CO 2 hydrogenation mechanisms on inverse ZnO/Cu catalysts
Thomas Reichenbach (2018)
10.1080/00268976.2020.1820090
Charge transfer and hydrogen adsorption in the Pd/Ag bimetallic nano system: an experimental and theoretical DFT cluster approach
C. Quintanar (2020)
10.1002/cphc.201900862
Performance of Density Functional Theory for Transition Metal Oxygen Bonds.
Klaus A Moltved (2019)
10.1002/SLCT.201802072
Adsorption Energetics of Atoms and Diatomic Gases with Electrocatalysis Approach towards Hydrogen and Oxygen Evolution Reaction on Pt Surfaces
Bhumi A. Baraiya (2018)
10.1039/c9cp02817j
Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions.
José R B Gomes (2019)
10.1021/acscentsci.7b00500
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis
Varinia Bernales (2018)
10.1016/J.JCAT.2018.10.027
Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites
M. Kettner (2019)
10.1016/J.CATTOD.2018.02.024
Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene
Steven Pellizzeri (2018)
10.1080/08927022.2018.1557331
Performance of density functionals for the structure and energetics of (M–O)0,± (M=Al, Si, Sc–Zn)
Suresh Sampathkumar (2019)
10.1016/B978-0-12-409547-2.13727-8
Theoretical Treatment of Surfaces in Equilibrium with Gases
Kaining Duanmu (2018)
10.1103/physrevb.102.075115
Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions
A. M. D. Andrade (2020)
10.1039/c7cp03576d
Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale.
M. Hansen (2017)
10.1021/acs.jctc.9b00465
Towards fast and reliable potential energy surfaces for metallic Pt clusters by hierarchical delta neural networks.
Geng Sun (2019)
10.1002/cctc.201901879
Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
N. Podrojková (2020)
10.1002/cctc.201900791
On the Accuracy of Density Functional Theory in Zeolite Catalysis
T. Gonçalves (2019)
10.1103/PHYSREVB.100.035439
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset
S. M. Sharada (2019)
Semantic Scholar Logo Some data provided by SemanticScholar