2021
DOI: 10.1039/d0cp05173j
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Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)

Abstract: Specific reaction parameter density functionals (SRP-DFs) that can describe dissociative chemisorption molecular beam experiments of hydrogen (H2) on cold transition metal surfaces with chemical accuracy have so far been shown...

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Cited by 14 publications
(97 citation statements)
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References 177 publications
(555 reference statements)
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“…Finally, we note that the original MS mGGA exchange–correlation functionals appear to meet the same criterion as the semilocal exchange–correlation functional used by Vydrov and Van Voorhis 48 and Sabatini et al, 47 i.e., that this functional does not yield an attractive long-range interaction (see Figure 3b in ref ( 14 )). As Vydrov and Van Voorhis 48 point out: “it is preferable to combine VV10 with a functional that gives no significant binding in vdW complexes”.…”
Section: Methodsmentioning
confidence: 71%
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“…Finally, we note that the original MS mGGA exchange–correlation functionals appear to meet the same criterion as the semilocal exchange–correlation functional used by Vydrov and Van Voorhis 48 and Sabatini et al, 47 i.e., that this functional does not yield an attractive long-range interaction (see Figure 3b in ref ( 14 )). As Vydrov and Van Voorhis 48 point out: “it is preferable to combine VV10 with a functional that gives no significant binding in vdW complexes”.…”
Section: Methodsmentioning
confidence: 71%
“…When only looking at the 3538 geometries that have an interaction energy of H 2 with the surface lower than 4 eV, the rms error reduces to 8 meV (∼0.2 kcal/mol). Since we use the same interpolation grids as in our previous work, 14 we presume the accuracy of the obtained CRP PESs obtained in this work to be similar.…”
Section: Methodsmentioning
confidence: 90%
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