Removal of CO from hydrogen fuel: A DFT study

초록

One key challenge for the commercialization of PEMFCs is its strict prerequisite for syngas quality. For hydrogen enrichment and CO removal, water gas shift is widely used. However, this reaction is reversible and cannot remove the CO to the level we are aiming. Double oxidation can achieve this prerequisite. First, oxidize the CO with water gas shift reaction, and then the remaining will be selectively oxidized with air/O2.We have rationalized the promising catalyst for both these reactions. A single platinum atom containing iron cluster can effectively and selectively perform both water gas shift (CO + H2O → CO2 + H2) and oxidation reactions (CO + 1/2O2 → CO2) simultaneously in hydrogen rich environment.