title: Activation energy for hydrogen abstraction from methane over Li-doped MgO: A density functional theory study.
abstract: Hydrogen abstraction from methane over Li-doped MgO is studied by means of density functional theory. The generalized synchronous transit method is applied to determine the transition state of the reaction. This method allows a transition state search that is more comprehensive compared with previous studies. The convergence of the calculated activation barrier with respect to cutoff energy, k-point mesh, vacuum layer thickness, and number of ionic layers in the crystal slab is examined. The activation barrier is calculated to be 0.745+/-0.01 eV (71.9+/-1.0 kJ/mol).
authors.affiliation: Energy Process Engineering and Conversion Technologies for Renewable Energies, Institute of Energy Engineering, Berlin University of Technology, Fasanenstrasse 89, 10623 Berlin, Germany. nico.zobel@tu-berlin.de
authors.forename: Nico
authors.initials: N
authors.lastname: Zobel
authors.forename: Frank
authors.initials: F
authors.lastname: Behrendt