Theoretical Study of Monomer and Polymeric Formic Acid Decomposition on the Cu(111) Surface

摘要

The potential of formic acid as hydrogen sources in fuel cell has received considerable attention, due to its low temperature operation and shown higher efficiencies than other alcohol based fuel cells. Formic acid decomposition then plays an important role in a formic acid fuel cells. On the Cu(111) surface, formic acid forms polymeric structure at low temperature, in which the hydrogen bonding network has a role to stabilizes the adsorption. The formic acid decomposition pathways through HCOO are evaluated in monomer, a-chain and p-chain cases. The polymeric structure of formic acid stabilizes the formic acid adsorption on the Cu surface.