z-logo
open-access-imgOpen Access
Water/InP(001) from Density Functional Theory
Author(s) -
Isaac Azahel Ruiz Alvarado,
Wolf Gero Schmidt
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.2c00948
Subject(s) - dissociation (chemistry) , density functional theory , molecule , self ionization of water , hydrogen , chemical physics , adsorption , oxygen , dipole , redox , water splitting , chemistry , valence (chemistry) , materials science , catalysis , inorganic chemistry , computational chemistry , biochemistry , organic chemistry , photocatalysis
The interface between water and the In-rich InP(001) surface is studied by density functional theory with water coverage ranging from single molecules to multiple overlayers. Single molecules attach preferably to three-fold coordinated surface In atoms. Water dissociation is energetically favorable but hindered by an energy barrier that decreases with increasing water coverage. There is an attractive interaction between InP adsorbed water molecules that leads to the formation of molecular clusters and complete water films for water-rich preparation conditions. Water films on InP are stabilized by anchoring to surface-bonded hydroxyl groups. With increasing thickness, the water films resemble the structural properties of ice Ih. The oxygen and hydrogen evolution reactions on InP are characterized by overpotentials of the order of 1.7-1.8 and 0.2-0.3 eV, respectively. While the calculated bulk positions of the InP band edges are outside the range of the redox potentials for oxygen and hydrogen evolution within local DFT, the situation is different at the actual interface: Here, the interface dipole lifts the InP valence band maximum above the redox potential for oxygen evolution and favors hydrogen evolution.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.
Having issues? You can contact us here