Physical Sciences and Mathematics Commons^™

Catalytic Methane Dissociative Chemisorption Over Pt(111): Surface Coverage Effects And Reaction Path Description, Inara Colon-Diaz

Masters Theses

Density functional theory calculations were performed to study the dissociative chemisorption of methane over Pt(111) with the idea of finding the minimum energy path for the reaction and its dependence on surface coverage. Two approaches were used to evaluate this problem; first, we used different sizes of supercells (2x2, 3x3, 4x4) in order to decrease surface coverage in the absence of pre-adsorbed H and CH₃ fragments to calculate the energy barriers of dissociation. The second approach uses a 4x4 unit cell and surface coverage is simulated by adding pre-absorbed H and CH₃ fragments. Results for both approaches show …