Exploring the Size‐Dependent Hydrogen Storage Property on Ti‐Doped B_n Clusters by Diatomic Deposition: Temperature Controlled H₂ Release

Abstract

The hydrogen storage properties of Ti-doped B n (n = 3 − 12) clusters are investigated by using the "diatomic deposition method" with further evaluation by density functional theory computations. The results show that TiB n (n = 7 − 9) clusters possess the ability to storage up to four H 2 molecules, reaching a mass fraction of 6.12%. Further, the hydrogen release temperature is analyzed by molecular dynamics simulations with a variable temperature. It turns out that the TiB 7 and TiB 9 clusters release the H 2 molecules at T ≲ 700 K, while TiB 8 requires higher temperature due to stronger interactions with the H 2 molecules, confirmed by the electronic density of states. The size-dependent properties and odd-even nuclearity on the clusters can be useful for applications with controlled temperature. These results serve for further design of novel materials with reversible and controlled hydrogen storage properties based on TiB 7 /TiB 9 motifs. Additionally, new lower-energy isomers for TiB 4 and TiB 9 clusters were found within the accuracy of the all-electron triple-Slater [slater type orbital (STO)-Triple-zeta basis set(TZP)] basis set.

Aggregation and support effects in the oxidation of fluxional atomic metal clusters. The paradigmatic Cu5 case

“…Note that We emphasize that our methodological protocol to analyze the stability of supported copper clusters holding multiple adsorbed O 2 molecules can be extended to other relevant processes such as hydrogen storage onto AMCs as a function of temperature and hydrogen gas pressure. 63 For this purpose, we have provided a general code delivering phase diagrams using the thermochemistry output of the ORCA package (see ESI).…”