Year of publication
2011
Journal
Physical Chemistry Chemical Physics
Volume
13
Starting page
20760
Ending page
20765
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are ...
Keywords
DENSITY-FUNCTIONAL THEORY; EVANS-POLANYI RELATION; HETEROGENEOUS CATALYSIS; SURFACE-CHEMISTRY; AMMONIA-SYNTHESIS; CO DISSOCIATION; HYDROGENATION; TRENDS; IDENTIFICATION; REACTIVITY
Research Areas
Funding sources
SUNCAT People