Theoretical investigation of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries.

The structures, stability, and electrochemical performances of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries (NIBs/KIBs) are investigated by first-principles calculations. The results demonstrate that Ti2BST monolayers are mechanically, dynamically, and thermally stable. The electronic structures display good conductivity. Moreover, the low diffusion barriers of 0.107/0.039 eV (0.111/0.063 eV) for Na/K indicate that the Ti2BSO (Ti2BSSe) monolayer has excellent rate performance for NIBs/KIBs. Low average open circuit voltages (OCVs) (0.322-0.439 V) can produce a high voltage in NIBs/KIBs. Meanwhile, little structural changes during charge/discharge ensure great cycle stability. Especially, the Ti2BSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g-1 for NIBs/KIBs. The outstanding performances demonstrate that the Ti2BST monolayers are potential anode materials for NIBs/KIBs.

Purification of hydrogen as green energy with pressure-vacuum swing adsorption (PVSA) with a two-layers adsorption bed using activated carbon and zeolite as adsorbent.

Today, hydrogen is produced in refineries and petrochemicals using the methane reforming process, followed by a water gas shift reaction stage. The hydrogen produced has a purity of approximately 75%, and is purified further through an adsorption process. In this project, the feasibility of achieving a purity level greater than 90% through the use of a more effective adsorbent and the periodic process of pressure vacuum swing adsorption (PVSA) with a double-layer bed of active carbon and zeolite will be investigated. The design, simulation, and optimization of the hydrogen purification unit will also be conducted. The results of this study indicate that the proposed process can achieve a purity level of up to 97% for the output hydrogen.