Comparing B3LYP and B97 dispersion-corrected functionals for studying adsorption and vibrational spectra in nitrogen reduction
Esther F. Grossman, 11Esther F. GrossmanDepartment of Physics and Astronomy, Center for Electrochemical Engineering Research, Ohio University, Athens, Ohio 45701, United StatesPresent Address: Jacobs School of Engineering, UC San Diego, La Jolla, California 92093, United States Damilola A. Daramola, 22Damilola A. DaramolaDepartment of Chemical and Biomolecular Engineering, Center for Electrochemical Engineering Research, Ohio University, Athens, Ohio 45701, United States and Gerardine G. Botte 33Gerardine G. BottePresent Address: Department of Chemical Engineering, Texas Tech University, Lubbock, Texas 79409, United States
Correspondence to: Gerardine G. Botte (E-mail:gerri.botte@ttu.edu )