diff --git a/input/surface/libraries/metal.py b/input/surface/libraries/metal.py index 7977e4ba97..bf512c5077 100644 --- a/input/surface/libraries/metal.py +++ b/input/surface/libraries/metal.py @@ -407,3 +407,25 @@ """, ) + +entry( + index = 21, + label = "Fe110", + bindingEnergies = { + 'H': (-3.02, 'eV/molecule'), + 'C': (-7.60, 'eV/molecule'), + 'N': (-6.15, 'eV/molecule'), + 'O': (-6.09, 'eV/molecule'), + 'S': (-5.72, 'eV/molecule'), + }, + surfaceSiteDensity = (2.891174e-09, 'mol/cm^2'), + facet = "110", + metal = "Fe", + shortDesc = """bcc""", + longDesc = +""" +Calculated by Xu L, Kirvassilis D, Bai Y, Mavrikakis M. Atomic and molecular adsorption on Fe(110). +Surface science. 2018;667:54-65. doi:10.1016/j.susc.2017.09.002 +Lattice constant using PW91 is a=2.85 Angstrom. +""", +)