Theoretical analysis of the reaction mechanism of D2 gas generation using a Pd/C catalyst

Abstract

Efficient D₂ gas generation is crucial for synthesizing deuterated compounds. This study reveals that D₂ forms via the Grotthuss mechanism in a D₂O–H₂ system on a Pd/C catalyst. The process involves a D₂O–H* interaction forming an HD₂O* intermediate and proton–electron transfer, transferring charge to the metal surface.