Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

Ammonia (NH[subscript 3]) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers (E[subscript b]) of the relevant elementary processes. The full mechanism of the e...

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Bibliographic Details
Main Authors: Yeo, Sang Chul (Author), Lo, Yu-Chieh (Author), Li, Ju (Contributor), Lee, Hyuck Mo (Author)
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor), Massachusetts Institute of Technology. Department of Nuclear Science and Engineering (Contributor), Lo, Yu Chieh (Contributor)
Format: Article
Language:English
Published: American Institute of Physics (AIP), 2015-03-05T19:21:15Z.
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