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

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 ...

Research Areas:

Synthetic fuels and chemicals, System scaling relations, Heterogeneous catalysis, Descriptors

Funding sources:

SUNCAT