H2 generation from H2S decomposition on Al

Abstract

Direct decomposition of H2S not only generates H2 but also reduces sulfur (S) emission. Proper catalysts and/or reactant materials are needed to catalyze its dissociation and accommodate the decomposed S in an economical way. Here, by using the density functional theory (DFT) based calculations, we show that Aluminum (Al) can facilitate the dehydrogenation of H2S and the formation of H2. The remaining S adatoms continue to accumulate on Al surface to reach high S coverage (>0.6 monolayer, ML). Then, S atoms react with surface Al atoms to afford a layer of amorphous Al2S3 (a cathode material for Al–S battery) at relatively low temperature (e.g. 773 K), which will transform into crystal phase at higher temperature (e.g. 1073 K). Our research presents a new way to produce H2 and Al2S3 from H2S and Al.