The effect of interlayer stacking arrangements in two dimensional NiOOH on water oxidation catalysis

Abstract

Electrolysis of water to produce green and renewable hydrogen fuel is of great interest in clean energy field. water molecules can be decomposed to hydrogen and oxygen through catalysis. catalytic...

Controlling Water Oxidation Catalysis through Interlayer Arrangements and Vacancies toward Producing Clean Hydrogen

“…Coincided unit cells by applying rotation between the layers were constructed using an algorithm presented by Carnevali et al (provided in Supporting Information). 45 An energy cutoff of 850 [eV] and a Gamma-centered Kpoint mesh 6 × 6 × 1 were used for (001) slabs for all structures that were tested in order to converge the total energy to <1 meV. For calculating the Gibbs free energy of different reactions of the water oxidation process on top of the bilayer structure, we used the following equation…”

“…Consequently, endeavors have been made to find catalysts which are much more abundant as well as strategies to improve catalyst efficiency. In particular, changing the orientation of a multi-layer system by rotating or sliding the layers against each other to some degree can affect the electronic, magnetic, and catalytic properties of the material. , For example, a twisted bilayer graphene system has shown a “magic angle” where moiré pattern is being formed and the conductivity of the material is highly increased …”