TY - JOUR
T1 - Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
AU - Abild-Pedersen, F.
AU - Greeley, J.
AU - Studt, F.
AU - Rossmeisl, J.
AU - Munter, T. R.
AU - Moses, P. G.
AU - Skúlason, Egill
AU - Bligaard, T.
AU - Nørskov, J. K.
PY - 2007/7/6
Y1 - 2007/7/6
N2 - Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
AB - Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
UR - https://www.scopus.com/pages/publications/34547263439
U2 - 10.1103/PhysRevLett.99.016105
DO - 10.1103/PhysRevLett.99.016105
M3 - Article
SN - 0031-9007
VL - 99
JO - Physical Review Letters
JF - Physical Review Letters
IS - 1
M1 - 016105
ER -