|
|||||
|
|
Comparing B3LYP and B97 Dispersion-corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction |
|
| Authors: | Esther F Grossman Dr Damilola A Daramola Prof Gerardine G Botte |
| Institution: | 1. Department of Physics and Astronomy, Center for Electrochemical Engineering Research, Ohio University, Athens, OH 45701 USA;2. Department of Chemical and Biomolecular Engineering, Ohio University, Athens, OH 45701 USA;3. Department of Chemical Engineering, Texas Tech University, Lubbock, TX 79409 USA |
| Abstract: | |
| Keywords: | ammonia adsorption ammonia synthesis density functional calculations dispersion methods iridium |