First-principles study of the oxygen evolution reaction on Ni3Fe-layered double hydroxides surfaces with varying sulfur coverage

First-Principles Study on the Electrocatalytic Oxygen Evolution Reaction on the (110) Surfaces of Layered Double Hydroxides

“…It has been proved to have OER activity by experimental and theoretical studies. 36,37 The (001), (110), and (100) crystal planes of LDH are possible active ones for OER. 30,31,38,39 The (001) crystal plane is the basal surface, which is parallel to the LDH layer with a large specific surface area.…”

“…Zhou Fe LDHs covered with different sulfur and proposed that the overpotential at Fe sites was as low as 153 mV with the case of a 1/4 S monolayer coverage. 37 Li et al found that the OER catalytic activity of the (110) surface of NiFe-LDH was higher than that of the (003) surface using the density functional theory (DFT) method. 40 Duan et al found that Co 2+ /Co 3+ -doped NiFe-LDHs were used in electrocatalytic OER, and the exposed metal sites on the top of the (110) surface showed better OER catalytic activity than the (001) surface.…”

“…Although the oxyhydroxide phases have been generally accepted as the active phase of LDHs, − the obtained (110) plane of LDH catalytic systems is with the hydroxide phase instead of the oxyhydroxide one. It has been proved to have OER activity by experimental and theoretical studies. , The (001), (110), and (100) crystal planes of LDH are possible active ones for OER. ,,, The (001) crystal plane is the basal surface, which is parallel to the LDH layer with a large specific surface area. Although it is the most easily exposed crystal plane of LDH in experiments, the OER activity is not so good because the metal atoms are not exposed on (001) surfaces.…”

“…Zhou et al investigated the OERs of Pt single-atom-loaded NiFe-LDH (110) and (001) facets and found that Pt could modulate the electronic structures of LDHs with efficient OER activity . Kuang et al performed a theoretical study on the Ni 3 Fe-LDH­(110) surface for OER of Ni 3 Fe LDHs covered with different sulfur and proposed that the overpotential at Fe sites was as low as 153 mV with the case of a 1/4 S monolayer coverage . Li et al found that the OER catalytic activity of the (110) surface of NiFe-LDH was higher than that of the (003) surface using the density functional theory (DFT) method .…”