2017
DOI: 10.1021/acs.jctc.7b01047
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Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

Abstract: The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacob's ladder were considered, including the Vosko-… Show more

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Cited by 73 publications
(108 citation statements)
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“…This is justified since, among the DFT functionals explored, PBE was found to be one of the most accurate in describing experimental observables for the whole set of TMs including bulk and surface properties. 16,18 It was pointed as the most accurate by adding all the mean absolute error percentages obtained for each property under inspection, including bulk interatomic distances, bulk moduli, and cohesive energies for bulk properties, and surfaces energies, work functions, and interlayer distances for surface properties. Figure 2 reports the plots of values obtained with each functional, contained in Tables S1-S3 of the ESI, in front of the reference, PBE ones.…”
Section: Resultsmentioning
confidence: 99%
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“…This is justified since, among the DFT functionals explored, PBE was found to be one of the most accurate in describing experimental observables for the whole set of TMs including bulk and surface properties. 16,18 It was pointed as the most accurate by adding all the mean absolute error percentages obtained for each property under inspection, including bulk interatomic distances, bulk moduli, and cohesive energies for bulk properties, and surfaces energies, work functions, and interlayer distances for surface properties. Figure 2 reports the plots of values obtained with each functional, contained in Tables S1-S3 of the ESI, in front of the reference, PBE ones.…”
Section: Resultsmentioning
confidence: 99%
“…16 The descriptors have been obtained for five different xc functionals, chosen in concordance with previous systematic studies for bulks and surfaces of the considered TMs. [16][17][18] Explicitly, within the local density approximation (LDA) we used the Vosko-Wilk-Nussair xc (VWN); 19 from the generalized gradient approximation (GGA) the Perdew-Burke-Ernzerhof (PBE) was chosen, 20 and last but not least, from meta-GGA family, the Tao-Perdew-Staroverov-Scuseria (TPSS) was selected. 21 PBE is considered one of the most accurate functional for the description of TM bulks and surfaces in general average terms.…”
Section: Computational Detailsmentioning
confidence: 99%
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“…Figure 1) is the active surface configuration in the potential range of the CER and OER. [10] While in the corresponding surface stability diagrams in heterogeneous catalysis [58,59] or in battery research [60,61] surface energies, γ, are used in order to comprehend on the stability range of the respective electrode material, Pourbaix diagrams are commonly constructed based on free energies, ΔG, rather than on surface energies, γ. [10,17,18,21,24,28,[54][55][56][57] This finding triggers to expand the Pourbaix approach by adopting the concept of surface energies from the neighboring research communities: [57] the electrode material is unstable, if in a certain (U, pH) range the surface energy γ(U, pH) of a surface phase falls below zero.…”
Section: Cer and Oer Over Ruo 2 (110): Stability Window Of The Electrodementioning
confidence: 99%
“…Perdew-Burke-Ernzerhof exchange-correlation functional, 32 which has a good performance in modeling metal substrate. 33 A non-local vdw-df functional 34 was used to achieve higher accuracy in the simulation of van der Waals interaction between polymer and Au, 35 which is shown to be a good choice to produce accurate adsorption energies for graphene on Au, 36 especially on substrate steps. 28 The energy cutoffs were 30 Ry and 300 Ry for the wavefunctions and charge density, respectively.…”
Section: Dft Calculation Detailsmentioning
confidence: 99%