First principles study of electrocatalytic behavior of olivine phosphates with mixed alkali and mixed transition metal atoms.

ABSTRACT: Lithium transition metal olivine phosphates are well known Li-ion battery cathode materials, but these materials can also be used as electrocatalyst. Recent experimental studies showed that olivine phosphates with mixed alkali metals (Li and Na) and mixed transition metals (Ni and Fe) provide better electrocatalytic activity compared to single alkali and transition metal alternatives. In the current work, we analyzed the role of alkali metals, transition metals and vacancies on the reactivity of a series of olivine phosphates with different stoichiometries using first principles calculations. To this end, we investigated the adsorption of water at the surface of these materials. We found that water binds preferably at Ni surface sites for materials devoid of alkali ion vacancies. We furthe

SUBMITTER: Chakraborty A 

PROVIDER: S-EPMC9055913 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature