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Cover Picture: Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers (Angew. Chem. Int. Ed. 32/2014)
Author(s) -
CalleVallejo Federico,
Martínez José I.,
GarcíaLastra Juan M.,
Sautet Philippe,
Loffreda David
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201405515
Subject(s) - bifunctional , catalysis , platinum , chemistry , reactivity (psychology) , nanomaterial based catalyst , adsorption , electronic effect , denticity , electronic structure , coordination number , acceptor , computational chemistry , metal , nanotechnology , materials science , organic chemistry , physics , medicine , ion , alternative medicine , pathology , condensed matter physics
In heterogeneous catalysis and fuel‐cell design, the fast and accurate prediction of chemical reactivity is paramount. Current theoretical models use electronic‐structure‐based descriptors with known limitations. D. Loffreda et al. demonstrate in their Communication on page 8316 ff. that the adsorption energetics of oxygenated species on various platinum nanoparticles and surfaces are linearly captured by a non‐electronic, exact, and powerful descriptor: the generalized coordination number.