4.6 Article

Water/InP(001) from Density Functional Theory

Journal

ACS OMEGA
Volume -, Issue -, Pages -

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acsomega.2c00948

Keywords

-

Funding

  1. DFG [PAK981, SCHM1361/26]

Ask authors/readers for more resources

The interface between water and the In-rich InP(001) surface was studied using density functional theory. It was found that single water molecules preferentially attach to three-fold coordinated surface In atoms. Water dissociation is energetically favorable but hindered by an energy barrier that decreases with increasing water coverage. Water films on InP are stabilized by anchoring to surface-bonded hydroxyl groups and show similar structural properties to ice Ih with increasing thickness.
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 dusters 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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available