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Title: Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

Abstract

Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents amore » good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office
OSTI Identifier:
1779251
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 16; Journal Issue: 8; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interaction energies; Hydrogen; Energy; Basis sets; Transition metals

Citation Formats

Veccham, Srimukh Prasad, and Head-Gordon, Martin. Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals. United States: N. p., 2020. Web. doi:10.1021/acs.jctc.0c00292.
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Veccham, Srimukh Prasad, & Head-Gordon, Martin. Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals. United States. https://doi.org/10.1021/acs.jctc.0c00292
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Veccham, Srimukh Prasad, and Head-Gordon, Martin. Tue . "Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals". United States. https://doi.org/10.1021/acs.jctc.0c00292. https://www.osti.gov/servlets/purl/1779251.
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@article{osti_1779251,
title = {Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals},
author = {Veccham, Srimukh Prasad and Head-Gordon, Martin},
abstractNote = {Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents a good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.},
doi = {10.1021/acs.jctc.0c00292},
journal = {Journal of Chemical Theory and Computation},
number = 8,
volume = 16,
place = {United States},
year = {Tue Jun 30 00:00:00 EDT 2020},
month = {Tue Jun 30 00:00:00 EDT 2020}
}
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Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
journal, November 2012

  • Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300715s

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
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Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
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Atomic orbital basis sets: Atomic orbital basis sets
journal, October 2012

  • Jensen, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
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Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices
journal, August 1998

  • Ochsenfeld, Christian; White, Christopher A.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 109, Issue 5
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Graphene Oxide Framework Materials: Theoretical Predictions and Experimental Results
journal, October 2010

  • Burress, Jacob W.; Gadipelli, Srinivas; Ford, Jamie
  • Angewandte Chemie International Edition, Vol. 49, Issue 47
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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017

  • Goerigk, Lars; Hansen, Andreas; Bauer, Christoph
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 48
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Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
journal, April 2013

  • Řezáč, Jan; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
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Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
journal, December 2002

  • Peterson, Kirk A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 117, Issue 23
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High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
journal, December 2016

  • Tsivion, Ehud; Veccham, Srimukh Prasad; Head-Gordon, Martin
  • ChemPhysChem, Vol. 18, Issue 2
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Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
journal, June 1991

  • Curtiss, Larry A.; Raghavachari, Krishnan; Trucks, Gary W.
  • The Journal of Chemical Physics, Vol. 94, Issue 11
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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 144, Issue 21
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Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Origin of Bonding Interactions in Cu + (H 2 ) n Clusters:  An Experimental and Theoretical Investigation
journal, December 1998

  • Kemper, Paul R.; Weis, Patrick; Bowers, Michael T.
  • Journal of the American Chemical Society, Vol. 120, Issue 51
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Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach
journal, November 2019

  • Veccham, Srimukh Prasad; Lee, Joonho; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 151, Issue 19
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The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies
journal, October 2007

  • Cybulski, Slawomir M.; Lytle, Marion L.
  • The Journal of Chemical Physics, Vol. 127, Issue 14
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Generalized gradient approximation model exchange holes for range-separated hybrids
journal, May 2008

  • Henderson, Thomas M.; Janesko, Benjamin G.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 128, Issue 19
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Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals
journal, January 2015

  • Kocman, Mikuláš; Jurečka, Petr; Dubecký, Matúš
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 9
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Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
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A standard grid for density functional calculations
journal, July 1993

Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
journal, November 1997

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 107, Issue 20
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Probing the Chemical Nature of Dihydrogen Complexation to Transition Metals, a Gas Phase Case Study: H 2 –CuF
journal, January 2013

  • Frohman, Daniel J.; Grubbs, G. S.; Yu, Zhenhong
  • Inorganic Chemistry, Vol. 52, Issue 2
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Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal–Organic Frameworks
journal, January 2013

  • Sumida, Kenji; Stück, David; Mino, Lorenzo
  • Journal of the American Chemical Society, Vol. 135, Issue 3, p. 1083-1091
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An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

Gaussian-3 (G3) theory for molecules containing first and second-row atoms
journal, November 1998

  • Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
  • The Journal of Chemical Physics, Vol. 109, Issue 18
  • DOI: 10.1063/1.477422

Hydrogen Physisorption on Metal–Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength
journal, December 2014

  • Tsivion, Ehud; Long, Jeffrey R.; Head-Gordon, Martin
  • Journal of the American Chemical Society, Vol. 136, Issue 51
  • DOI: 10.1021/ja5101323

[Cu(η2-H2)Cl], a Model Compound for H2 Complexes. Ab Initio Calculations and Identification by IR Spectroscopy
journal, July 1991

  • Plitt, Harald S.; Bär, Michael R.; Ahlrichs, Reinhart
  • Angewandte Chemie International Edition in English, Vol. 30, Issue 7
  • DOI: 10.1002/anie.199108321

Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs:  Nonempirical Ab Initio Calculations
journal, November 1999

  • Hobza, Pavel; Šponer, Jiří
  • Chemical Reviews, Vol. 99, Issue 11
  • DOI: 10.1021/cr9800255
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