Open AccessDFT + U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces
Author(s) -
Faozan Ahmad,
Mohammad Kemal Agusta,
Ryo Maezono,
Hermawan Kresno Dipojono
Publication year - 2019
Publication title -
journal of physics. condensed matter
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 228
eISSN - 1361-648X
pISSN - 0953-8984
DOI - 10.1088/1361-648x/ab4b34
Subject(s) - stoichiometry , adsorption , dissociation (chemistry) , materials science , chemistry , inorganic chemistry , analytical chemistry (journal) , environmental chemistry
Surface interaction through adsorption and dissociation between H 2 O and metal oxides plays an important role in many industrial as well as fundamental processes. To gain further insights on the interaction, this study performs dispersion-corrected Hubbard-corrected density functional theory calculations in H 2 O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces. The nonstoichiometric surfaces consist of oxygen vacancy defect and oxygen-preadsorbed surfaces. This study finds that H 2 O is chemically adsorbed on the top of Cu sub and Cu sub –Cu sub bridge due to the interaction of its p orbital with d orbital of Cu. The adsorption is found to be the strongest on the surface with the oxygen vacancy defect, followed by the stoichiometric surface, and the oxygen-preadsorbed surface. The oxygen vacancy increases the reactivity for H 2 O adsorption and reduces the reaction energy required for H 2 O dissociation on the surface. However, the surface modification by the oxygen-preadsorbed significantly reduces the barrier energy for H 2 O dissociation when compared with the other surfaces.