Universal transition state scaling relations for (de)hydrogenation over transition metals

Authors
Shenguang Wang,
Vivien Petzold,
Vladimir Tripkovic,
Jesper Kleis,
Jakob G. Howalt,
Egill Skúlason,
Eva M. Fernández,
Britt Hvolbæk,
Glenn Jones,
Anja Toftelund,
Hanne Falsig,
Mårten Björketun,
Felix Studt,
Frank Abild-Pedersen,
Jan Rossmeisl,
Jens K. Nørskov,
Thomas Bligaard
Year of publication
2011
Journal
Physical Chemistry Chemical Physics
Volume
13
Starting page
20760
Ending page
20765
DOI
10.1039/C1CP20547A
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
Synthetic fuels and chemicals,
System scaling relations,
Heterogeneous catalysis,
Descriptors
Funding sources
SUNCAT
SUNCAT People
Jakob G. Howalt,
Hanne Falsig,
Felix Studt,
Frank Abild-Pedersen,
Jens K. Nørskov,
Thomas Bligaard