PMID- 25125113
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20140919
LR  - 20140815
IS  - 1318-0207 (Print)
IS  - 1318-0207 (Linking)
VI  - 61
IP  - 2
DP  - 2014
TI  - Rigid- and polarizable-ion potentials for modeling Ru-polyoxometalate catalysts 
      for water oxidation.
PG  - 302-7
AB  - This work assesses the predictive power and capabilities of classical interatomic 
      potentials for describing the atomistic structure of a fully inorganic 
      water-oxidation catalyst in the gas phase and in solution. We address a 
      Ru-polyoxometalate molecule (Ru-POM) that is presently one of the most promising 
      catalysts for water oxidation due to its efficiency and stability under reaction 
      conditions. The Ru-POM molecule is modeled with two interatomic potentials, the 
      rigid ion model and the shell model potentials, which are used to perform 
      molecular dynamics simulations. The predictions of these two approaches are 
      discussed and compared to the available ab-initio data. These results allow us to 
      establish the suitable level of theory to model complex heterogeneous interfaces 
      between the Ru-POM and electrodes in solution.
FAU - Ma, Changru
AU  - Ma C
FAU - Piccinin, Simone
AU  - Piccinin S
FAU - Fabris, Stefano
AU  - Fabris S
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - Slovenia
TA  - Acta Chim Slov
JT  - Acta chimica Slovenica
JID - 101247110
EDAT- 2014/08/16 06:00
MHDA- 2014/08/16 06:01
CRDT- 2014/08/16 06:00
PHST- 2014/08/16 06:00 [entrez]
PHST- 2014/08/16 06:00 [pubmed]
PHST- 2014/08/16 06:01 [medline]
AID - Ma-2014-2 [pii]
PST - ppublish
SO  - Acta Chim Slov. 2014;61(2):302-7.