Models of the Hydrogen Evolution Reaction on Transition Metal Phosphide Catalyst Surface

David S. Sholl, Janice A. Steckel, Density Functional Theory: A Practical Introduction ,(2009)

Sergio Trasatti, Work function, electronegativity, and electrochemical behaviour of metals: III. Electrolytic hydrogen evolution in acid solutions Journal of Electroanalytical Chemistry. ,vol. 39, pp. 163- 184 ,(1972) , 10.1016/S0022-0728(72)80485-6

Jakob Kibsgaard, Charlie Tsai, Karen Chan, Jesse D. Benck, Jens K. Nørskov, Frank Abild-Pedersen, Thomas F. Jaramillo, Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends Energy and Environmental Science. ,vol. 8, pp. 3022- 3029 ,(2015) , 10.1039/C5EE02179K

Koroneos Christopher, Rovas Dimitrios, A review on exergy comparison of hydrogen production methods from renewable energy sources Energy and Environmental Science. ,vol. 5, pp. 6640- 6651 ,(2012) , 10.1039/C2EE01098D

P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953

T. F. Jaramillo, K. P. Jorgensen, J. Bonde, J. H. Nielsen, S. Horch, I. Chorkendorff, Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts. Science. ,vol. 317, pp. 100- 102 ,(2007) , 10.1126/SCIENCE.1141483

Yue Wang, John P. Perdew, Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling Physical Review B. ,vol. 44, pp. 13298- 13307 ,(1991) , 10.1103/PHYSREVB.44.13298

R.M. Nieminen, A.P.J. Jansen, Monte Carlo simulations of surface reactions Applied Catalysis A: General. ,vol. 160, pp. 99- 123 ,(1997) , 10.1016/S0926-860X(97)00130-0

Vladimir I Anisimov, F Aryasetiawan, A I Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method Journal of Physics: Condensed Matter. ,vol. 9, pp. 767- 808 ,(1997) , 10.1088/0953-8984/9/4/002

G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758