First-principles Based Analysis of Formic Acid as a Sustainable Material for Hydrogen Storage

First-principles analysis was used to gain insights into the energetics and kinetics of formic acid decomposition for Ag, Cu, Pd, Pt and Rh. The activities and selectivities of the other metals were then predicted based on scaling and Brønsted-Evans-Polanyi relationships. These predicted trends were finally compared to experimental observations.