Exploring haem-based alternatives for oxygen reduction catalysis in fuel cells—a statusreport of our first principles calculations

Abstract

For hydrogen fuel cells to become commercially viable, an alternative catalyst to platinumsurfaces that is both efficient and affordable must be discovered. We considerhaem and haem derivatives as potentials substitutes. In this paper, we discussthe oxygen reduction reaction on both the platinum surface and on haem. Wethen introduce our suggestions based on density-functional studies on how toimprove haem’s oxygen-reduction capabilities, which can be summarized as follows:inducing the singlet state, inducing side-on interaction, mimicking cytochromec oxidase by adding a copper–imidazole complex, using platinum deposited ontin porphyrin instead of haem, and using oxomolybdenum porphyrin instead ofhaem. We shall focus on the last three methods because of their experimentalpracticability.