Theoretical Investigation of W(CO)6 and CO Selenization Process

Detailed atomic-level insight into the mechanism of W(CO)6 and CO selenization is essential for fabrication cheap environmentally benign transition metal chalcogenides such as MoS2 WSe2. Earlier discussions in literature have focused mainly on methanation by sulfur its derivatives but H2Se mediated at atomic level yet to be explored. First-principles calculations ReaxFF-based molecular dynamics simulations are conducted here explore relative stabilities intermediates formed during gas-phase interactions H2Se, determined associated reaction energies kinetic barriers. The CO, which released from organometal, further investigated. results indicate that chain reactions lead formation a thermodynamically stable end product W(SeH)2Se2. Depending temperature, W(HSe)2Se2 expected go through last uphill releasing environment evolving WSe3 molecule. Additionally, dehydrogenation organometallic molecules feasible kinetically controlled, requiring significant activation energy. When all groups W atom, H2 release W-compund becomes nearly barrierless. Since radical dominant byproducts MOCVD chalcogen rich environment, this work also shed light growth diselenides (e.g., WSe2, MoSe2, CrSe2) discusses potential products CSe2, CH4, H2O, Se2.