PMID- 20380458
OWN - NLM
STAT- MEDLINE
DCOM- 20100712
LR  - 20131121
IS  - 1520-510X (Electronic)
IS  - 0020-1669 (Linking)
VI  - 49
IP  - 8
DP  - 2010 Apr 19
TI  - Enzymatic versus inorganic oxygen reduction catalysts: comparison of the energy 
      levels in a free-energy scheme.
PG  - 3567-72
LID - 10.1021/ic900798q [doi]
AB  - In this paper, we present a method to directly compare the energy levels of 
      intermediates in enzymatic and inorganic oxygen reduction catalysts. We initially 
      describe how the energy levels of a Pt(111) catalyst, operating at pH = 0, are 
      obtained. By a simple procedure, we then convert the energy levels of cytochrome 
      c oxidase (CcO) models obtained at physiological pH = 7 to the energy levels at 
      pH = 0, which allows for comparison. Furthermore, we illustrate how different 
      bias voltages will affect the free-energy landscapes of the catalysts. This 
      allows us to determine the so-called theoretical overpotential of each system, 
      which is shown to be significantly lower for the enzymatic catalysts compared to 
      the inorganic Pt(111) catalyst. Finally, we construct theoretical polarization 
      curves for the CcO models, in order to illustrate the effect of the low 
      overpotentials on turnover rates per site.
FAU - Kjaergaard, Christian H
AU  - Kjaergaard CH
AD  - Center for Atomic-scale Materials Design (CAMD), Department of Physics, Nano DTU 
      Technical University of Denmark, Lyngby 2800, Denmark.
FAU - Rossmeisl, Jan
AU  - Rossmeisl J
FAU - Norskov, Jens K
AU  - Norskov JK
LA  - eng
PT  - Comparative Study
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - Inorg Chem
JT  - Inorganic chemistry
JID - 0366543
RN  - 49DFR088MY (Platinum)
RN  - EC 1.9.3.1 (Electron Transport Complex IV)
RN  - S88TT14065 (Oxygen)
SB  - IM
MH  - Catalysis
MH  - Electron Transport Complex IV/*chemistry
MH  - Hydrogen-Ion Concentration
MH  - *Models, Chemical
MH  - Oxygen/*chemistry
MH  - Platinum/*chemistry
MH  - Thermodynamics
EDAT- 2010/04/13 06:00
MHDA- 2010/07/14 06:00
CRDT- 2010/04/13 06:00
PHST- 2010/04/13 06:00 [entrez]
PHST- 2010/04/13 06:00 [pubmed]
PHST- 2010/07/14 06:00 [medline]
AID - 10.1021/ic900798q [doi]
PST - ppublish
SO  - Inorg Chem. 2010 Apr 19;49(8):3567-72. doi: 10.1021/ic900798q.