Comment on "new Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation"

Journal of Physical Chemistry A

Volumn 115, Issue 18, 2011, Pages 4861-4865

  Dupuis, Michel ^a   Chen, Shentan ^a   Raugei, Simone ^a   Dubois, Daniel L ^a   Bullock, R Morris ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOINSPIRED CATALYSTS; BOND CLEAVAGES; BOND FORMATION; BOND-BREAKING; COMPUTATIONAL INVESTIGATION; DIHYDROGEN; ELECTROCATALYTIC; HETEROLYTIC CLEAVAGE; HYDROGEN OXIDATION; INTRINSIC REACTION COORDINATE; LEWIS ACID; LEWIS BASIS; MODEL SYSTEM; OVER POTENTIAL; PHOSPHORUS LIGANDS; PROTON REDUCTION; PROTONATED AMINE; TRANSITION STATE; TURNOVER RATE; TWO-ELECTRON REDUCTION;

AMINES; ELECTROCATALYSTS; PHOSPHORUS; REACTION KINETICS;

PROTONS;

AMINE; HYDROGEN; NICKEL; ORGANOMETALLIC COMPOUND; PROTON;

CATALYSIS; CHEMISTRY; ELECTROCHEMISTRY; OXIDATION REDUCTION REACTION; QUANTUM THEORY; REVIEW;

AMINES; CATALYSIS; ELECTROCHEMISTRY; HYDROGEN; NICKEL; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; PROTONS; QUANTUM THEORY;

EID: 79955791202     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp111479z     Document Type: Review

References (17)

1. Catalysis Without Precious Metals; Bullock, R. M., Ed.; Wiley-VCH: Weinheim, Germany, 2010.
2. Rakowski DuBois, M.; DuBois, D. L. Acc. Chem. Res. 2009, 42, 1974
3. Rakowski DuBois, M.; DuBois, D. L. Chem. Soc. Rev. 2009, 38, 62
4. Wilson, A. D.; Newell, R. H.; McNevin, M. J.; Muckerman, J. T.; Rakowski DuBois, M.; DuBois, D. L. J. Am. Chem. Soc. 2006, 128, 358
5. Wilson, A. D.; Shoemaker, R. K.; Miedaner, A.; Muckerman, J. T.; DuBois, D. L.; DuBois, M. R. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6951
6. Yang, J. Y.; Bullock, R. M.; Shaw, W. J.; Twamley, B.; Fraze, K.; DuBois, M. R.; DuBois, D. L. J. Am. Chem. Soc. 2009, 131, 5935
7. Yang, J. Y.; Chen, S.; Dougherty, W. G.; Kassel, W. S.; Bullock, R. M.; DuBois, D. L.; Raugei, S.; Rousseau, R.; Dupuis, M.; Rakowski DuBois, M. Chem. Commun. 2010, 46, 8618
8. Chen, S.; Raugei, S.; Rousseau, R.; Dupuis, M.; Bullock, R. M. J. Phys. Chem. A 2010, 114, 12716
9. Kachmar, A.; Vetere, V.; Maldivi, P.; Franco, A. A. J. Phys. Chem. A 2010, 114, 11861-11867
10. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
11. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396
12. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chem. Acc. 1990, 77, 123
13. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995
14. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669
15. Bondi, A. J. Phys. Chem. 1964, 68, 441-451
16. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09; Gaussian, Inc.: Wallingford CT, 2009.
17. OHagan, M.; Shaw, W.; Raugei, S.; Chen, S.; Yang, J. Y.; Kilgore, U. J.; DuBois, D. L.; Bullock, R. M. In preparation.