TY - JOUR
T1 - Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
AU - Abild-Pedersen, Frank
AU - Greeley, Jeffrey Philip
AU - Studt, Felix
AU - Rossmeisl, Jan
AU - Fronczek-Munter, Ture Rønved
AU - Moses, Poul Georg
AU - Skulason, Egill
AU - Bligaard, Thomas
AU - Nørskov, Jens Kehlet
N1 - Copyright 2007 American Physical Society
PY - 2007
Y1 - 2007
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.
KW - CHEMISORPTION
KW - DENSITY-FUNCTIONAL THEORY
KW - ATOMS
KW - HETEROGENEOUS CATALYSIS
KW - BOND
KW - SCIENCE
U2 - 10.1103/PhysRevLett.99.016105
DO - 10.1103/PhysRevLett.99.016105
M3 - Journal article
C2 - 17678168
SN - 0031-9007
VL - 99
SP - 016105
JO - Physical Review Letters
JF - Physical Review Letters
IS - 1
ER -