Spelling suggestions: "subject:"biller index"" "subject:"briller index""
1 |
Identifying CO₂ dissociation pathways on stepped and kinked copper surfaces using first principles calculationsFergusson, Alexander Ian 06 April 2012 (has links)
Three Miller index surfaces of copper, Cu(111), Cu(211), and Cu(643) were evaluated for spontaneous carbon dioxide dissociation. DFT (Density Functional Theory) was used to characterize the initial and final adsorption states and Climbing Image Nudged Elastic Band (cNEB) calculations were used to identify the dissociation transition sites. A simple kinetic model was formulated and used to quantitatively compare the three surfaces and determine which facilitated CO₂ dissociation most readily.
|
Page generated in 0.316 seconds