Generating H2 from a H2O molecule by catalysis using a small Al6Cu cluster

Abstract

Only one H atom is extracted from a single H2O molecule in a usual reaction for hydrogen generation. In this study, a three-step reaction has been identified for completely extracting H2 from H2O molecule with the catalysis of a small Al6Cu cluster, based on the first principles calculations. All the reactants, products, and transition states are determined by optimization calculation and confirmed by frequency analysis. The intrinsic reaction coordinate is also calculated to validate the reaction process. Results show that the whole reaction is an endothermic reaction. The charge distribution is used to understand the novel reaction. It is found that Al6Cu cluster can strongly capture H2O molecule and extract the H2 molecule completely, which may present a more efficient way to generate H2 from a single H2O molecule.

Multiple-Valence Aluminum and the Electronic and Geometric Structure of AlnOm Clusters

“…Previous studies have primarily focused on the stability of such 2:3 clusters, − and these clusters have garnered interest as these Al n O m clusters appear to play a role in atmospheric chemistry, and possibly play a role in interstellar grain formation. − Also, cluster-assembled materials of aluminum clusters have been proposed as energetic materials. − We first want to confirm that this 2:3 chemical composition is most stable relative to other compositions. We are particularly interested in exploring the possibility of electronically stable structures with intermediate effective oxidation states than the bare aluminum clusters which exhibit strongly size-dependent reactivity and closed electronic shells via nearly free electron gas models, ,− and the clusters where the Al atoms have an oxidation state of +3. Our studies are partly motivated by the photoelectron spectroscopy studies on small Al n – cluster anions that investigated the evolution of the electronic structure with size. , These studies indicate that transition from monovalent to trivalent valence occurs between clusters containing 5 and 7 Al atoms.…”

Hydrogen generation from water molecule with Pt7 clusters

“…The results show that the reactions with R 1 , R 5, and R 7 reactants can completely abstract the two H atoms in H 2 O molecule by undergoing one transition state. These reactions are different from the reactions on Al 6 Si [23] and Al 6 Cu [24] clusters where two or three transition states are needed to complete the dissociation processes. Obviously, the reactions with R 1 , R 5, and R 7 reactants are higher efficient for generating hydrogen.…”

“…Zhou et al reported the adsorption of H 2 on Pt n (n=2-5, 7-9) cluster [21] and on Pt 13 and Pd 13 cluster [22] . Li et al [23,24] have reported a three step reactions to generated H 2 from H 2 O molecule with Al 6 Cu and AlSi 6 clusters. The H 2 O dissociated into OH and H on platinum nanoparticles are also studied [25] .…”

Reaction mechanism between Gen (n = 2–5) clusters and single water molecule based on density functional theory

“…This provides a deeper molecular insight into the chemical reactivity of Ce. Li et al identified that Al 6 Si [31] and Al 6 Cu [32] clusters could strongly trap water molecules and completely extract hydrogen as a promising method for hydrogen production through first‐principles calculations. Xie et al [33].…”