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Title: Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset

Journal Article · · Physical Review B
 [1];  [2];  [2];  [2];  [2]
  1. Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemical Engineering and Materials Science
  2. Stanford Univ., CA (United States). Dept. of Chemical Engineering, and SUNCAT; SLAC National Accelerator Lab., Menlo Park, CA (United States)
+ Show Author Affiliations

We present a benchmarking study of adsorption energies on transition metal surfaces computed with select functionals across different density functional theory codes. In addition to gradient corrected functionals, we evaluate the accuracies of representative metaGGAs, including MS2, SCAN, and SCAN+rVV10 , as well as a short-range screened hybrid functional, HSE06. The study shows that the challenge of finding a functional that can simultaneously capture both covalent and noncovalent molecule-surface interactions persists, with no single functional in the benchmarking study with average errors < 0.2 eV. We find that HSE06 on average does not improve the accuracy compared to PBE for the surface chemistry of transition metals. The BEEF-vdW dispersion-corrected generalized gradient approximation (GGA) and the MS2 metaGGA yield the lowest errors in both chemisorption and dispersion energies, demonstrating that moving up the Jacob's ladder of functionals to screened hybrids does not necessarily improve the description of transition metal surface chemistry.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-76SF00515
OSTI ID:
1560634
Alternate ID(s):
OSTI ID: 1545445
Journal Information:
Physical Review B, Vol. 100, Issue 3; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 44 works
Citation information provided by
Web of Science

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Cited By (1)

Relevance of the Pauli kinetic energy density for semilocal functionals journal October 2019

Figures / Tables (11)

TABLE I(p. 2)table TABLE I
FIG. 1(p. 3)figure FIG. 1
FIG. 2(p. 3)figure FIG. 2
TABLE II(p. 5)table TABLE II
TABLE III(p. 6)table TABLE III
FIG. 3(p. 7)figure FIG. 3
FIG. 4(p. 8)figure FIG. 4
FIG. 5(p. 9)figure FIG. 5
FIG. 6(p. 10)figure FIG. 6
FIG. 7(p. 10)figure FIG. 7
FIG. 8(p. 11)figure FIG. 8

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