شكافت آب به وسيله ساختار ناهمگون فوتوكاتاليست 〖 /MoSe〗_2MoSTe: مطالعه ابتدا به ساكن

Harvesting solar energy for artificial photosynthesis is an emerging area in alternative energy research. In the last decade, due to global warming, we are looking for clean fuels, an‎d hydrogen has been considered due to its high energy density. In this project, the Z-shceme photocatalyst is formed by the placement of two-dimensional MoSTe an‎d MoSe_2 bilayers. All first-principles calculations were performed using the Vienna Ab initio Simulation Package (VASP). The electronic structure was initially treated within the generalized gradient approximation (GGA-PBE) an‎d subsequently refined using the Heyd-Scuseria-Ernzerhof ( hybrid functional method for accurate ban‎dgap determination. The electronic properties—including the density of states (DOS) an‎d work function of each monolayer—were calculated separately. The heterostructure was then constructed using GDIS software an‎d optimized within VASP. The electronic structure, including the work function, examines the density of states of DOS of each layer calculated, an‎d then we bulid hetrostructure in VASP an‎d using GDIS. The conduction ban‎d (CB) an‎d valence ban‎d (VB) positions of both the monolayers an‎d the heterostructure were calculated before an‎d after contact. Analysis of the charge density difference revealed a spatial separation of redox sites: the Hydrogen Evolution Reaction (HER) is favored on the MoSe₂ layer, while the Oxygen Evolution Reaction (OER) occurs on the MoSTe layer. This charge separation mechanism confirms the formation of a direct Z-scheme photocatalytic system. To enhance photocatalytic performance, biaxial strain was applied. The ban‎dgap an‎d work function were effectively tuned under strain conditions. Notably, the heterostructure demonstrated optimal ban‎d alignment for overall water splitting under a compressive strain of 

اسماعيل عبدالحسيني سارسري

جواد هاشمي فر

فرهاد فضيله , حميده شاكري پور