First-principle studies of dissociative adsorption of H2O on NiAl(110)-(2 × 2) surface

Evecen M., Çakmak M.

Surface and Interface Analysis, cilt.42, ss.1326-1329, 2010 (SCI Expanded İndekslerine Giren Dergi) identifier

  • Cilt numarası: 42
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1002/sia.3313
  • Dergi Adı: Surface and Interface Analysis
  • Sayfa Sayıları: ss.1326-1329


A theoretical study of the interaction of H2O with NiAl(110) surface has been carried out with density functional theory. We have studied that H2O 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 2Al-Ni site, but H atom towards a near by surface Ni atom, with the adsorption energy -0.79 eV. Bond length and bond angle of H2O molecule were found to be 0.99 A and 103.9°, respectively, which are close to gas phase theoretical (exp.) values 0.97 A (0.96 A) and 104.8° (104.5°). The calculated bond length between O and Al (H) is 1.97 A (0.98 A). Bond length between H and Ni is found to be 1.55 A. We have also presented the reaction path for OH-H on NiAl(110) surface. Copyright © 2010 John Wiley & Sons, Ltd.