Article ID Journal Published Year Pages File Type
5423097 Surface Science 2012 9 Pages PDF
Abstract
► Force field development for Ni/H/C systems based on first-principles data. ► MD simulations on CH4, C2H6 and n-C4H10 dissociative chemisorptions on Ni(111). ► Use of microkinetic models for CH4 dissociation and coke formation analyses.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Reactive molecular dynamic simulations of hydrocarbon dissociations on Ni(111) surfaces
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