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The role of van der Waals forces in water adsorption on metals
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10.1063/1.4773901
/content/aip/journal/jcp/138/2/10.1063/1.4773901
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/2/10.1063/1.4773901

Figures

Image of FIG. 1.
FIG. 1.

Top and side views of water monomers adsorbed at different sites on a close-packed metal surface. Small black, red, and grey spheres stand for H, O, and metal atoms, respectively.

Image of FIG. 2.
FIG. 2.

Adsorption energy of H2O monomer on Ag(111) and Ru(0001) as a function of the vertical water-metal distance (d w–m), defined as the distance between the O atom of a water molecule and the nearest metal atom on the surface. Four different functionals are considered and the optB88-vdW non-local correlation (nlc) contribution to the total energy (Eq. (3) ) is also shown (open circles and dashed line). The lines are merely a guide to the eye.

Image of FIG. 3.
FIG. 3.

Top view of water monomer (M), dimer (D), trimers (Tr-I and Tr-II), tetramers (Te-I and Te-II), pentamers (P-I, P-II, P-III, P-IV, P-V, and P-VI), and hexamers (H-I, H-II, H-III, and H-IV) adsorbed on Cu(110). Small black, red, dark grey, and light grey spheres stand for H, O, and Cu in the first and second layer, respectively. Light red spheres indicate water molecules that are relatively far away from the metal surface (typically >3 Å).

Image of FIG. 4.
FIG. 4.

Adsorption energies of different sized water clusters adsorbed on Cu(110) using PBE, revPBE-vdW, optPBE-vdW, and optB88-vdW. Dashed lines connect the most stable isomers for a given number of H2O molecules with each functional.

Image of FIG. 5.
FIG. 5.

Averaged nearest neighbor water-metal, d w–m (top), and water-water, d w–w (bottom), distances for the water clusters depicted in Fig. 3 using PBE, revPBE-vdW, optPBE-vdW, and optB88-vdW. The lines connecting the points are there to guide the eye.

Tables

Generic image for table
Table I.

Adsorption energies (in meV/H2O) of an isolated water monomer on three different metal surfaces with PBE and the optB88-vdW functionals. Six different adsorption sites and adsorbed water geometries are shown (see Fig. 1 ). S1 is the most stable adsorption structure on all surfaces with all functionals. Negative adsorption energies correspond to favorable (exothermic) adsorption.

Generic image for table
Table II.

Adsorption energies (E ads in meV/H2O) and the optimized distance between the O atom of a water molecule and the nearest metal atom on the surface (d w–m in Å) for water monomers at the equilibrium adsorption site (S1 in Fig. 1 ) on all the metal surfaces investigated. Results for the PBE, revPBE-vdW, optPBE-vdW, and optB88-vdW functionals are reported.

Generic image for table
Table III.

Computed adsorption energies (E ads) of water monomer (M), dimer (D), trimers (Tr), tetramers (Te), pentamers (P), and hexamers (H) adsorbed on Cu(110) using PBE, revPBE-vdW, optPBE-vdW, and optB88-vdW. Water-water ( ) and water-metal ( ) bonding contributions are also given. All values are in meV/H2O.

Generic image for table
Table IV.

Averaged nearest neighbor water-metal (d w–m) and H-bond (d w–w) distances for different water clusters adsorbed on Cu(110) using PBE, revPBE-vdW, optPBE-vdW, and optB88-vdW. All values are in Å.

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/content/aip/journal/jcp/138/2/10.1063/1.4773901
2013-01-14
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The role of van der Waals forces in water adsorption on metals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/2/10.1063/1.4773901
10.1063/1.4773901
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