First‐principle studies of dissociative adsorption of H 2 O on NiAl(110)‐(2 × 2) surface | Zendy

Evecen M. | Zendy; Çakmak M. | Zendy

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First‐principle studies of dissociative adsorption of H 2 O on NiAl(110)‐(2 × 2) surface

Author(s) -

Evecen M.,

Çakmak M.

Publication year - 2010

Publication title -

surface and interface analysis

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.52

H-Index - 90

eISSN - 1096-9918

pISSN - 0142-2421

DOI - 10.1002/sia.3313

Subject(s) - nial , adsorption , bond length , molecule , atom (system on chip) , crystallography , density functional theory , chemistry , bond energy , materials science , computational chemistry , intermetallic , organic chemistry , alloy , computer science , embedded system

A theoretical study of the interaction of H 2 O with NiAl(110) surface has been carried out with density functional theory. We have studied that H 2 O molecule dissociates into OH and H on NiAl(110). We have assumed four possible locations for OH and H on the NiAl(110) surface. The minimum energy for OH molecule and H atom is at the 2AlNi site, but H atom towards a near by surface Ni atom, with the adsorption energy −0.79 eV. Bond length and bond angle of H 2 O molecule were found to be 0.99 Å and 103.9°, respectively, which are close to gas phase theoretical (exp.) values 0.97 Å (0.96 Å) and 104.8° (104.5° ). The calculated bond length between O and Al (H) is 1.97 Å (0.98 Å). Bond length between H and Ni is found to be 1.55 Å. We have also presented the reaction path for OHH on NiAl(110) surface. Copyright © 2010 John Wiley & Sons, Ltd.

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