Application of the condensed Fukui function to predict reactivity in core-shell transition metal nanoparticles

Electrochimica Acta

Volumn 101, Issue , 2013, Pages 334-340

  Allison, Thomas C ^a   Tong, Yuye J ^b  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b GEORGETOWN UNIVERSITY   (United States)

Author keywords

Chemical reactivity theory; Fukui function; Nanoparticles

Indexed keywords

BROAD APPLICATION; CHEMICAL SPECIES; CONDENSED FUKUI FUNCTIONS; CORE-SHELL NANOPARTICLES; FUKUI FUNCTIONS; INTERESTING INFORMATION; NANOPARTICLE SURFACE; REACTIVITY DESCRIPTORS;

CHEMICAL BONDS; CHEMICAL COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; MOLECULES; ORGANIC CHEMICALS;

NANOPARTICLES;

EID: 84878569687     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2012.12.072     Document Type: Article

References (34)

1. R.G. Pearson Hard and soft acids and bases Journal of the American Chemical Society 85 1963 3533
2. P. Geerlings, P.W. Ayers, A. Toro-Labbé, P.K. Chattaraj, and F. de Proft The Woodward-Hoffman rules reinterpreted by conceptual density functional theory Accounts of Chemical Research 45 2012 683
3. T.C. Allison, and Y.J. Tong Evaluation of methods to predict reactivity of gold nanoparticles Physical Chemistry Chemical Physics 13 2011 12858
4. K. Fukui, T. Yonezawa, and H. Shingu A molecular orbital theory of reactivity in aromatic hydrocarbons Journal of Chemical Physics 20 1952 722
5. R.G. Parr, and W. Yang Density functional approach to the frontier-electron theory of chemical reactivity Journal of the American Chemical Society 106 1984 4049
6. P.W. Ayers, and M. Levy Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" Theoretical Chemistry Accounts 103 2000 353
7. P.W. Ayers, W. Yang, and L. Bartolotti The Fukui function P. Chattaraj, Chemical Reactivity Theory: A Density Functional View 2009 Taylor and Francis Boca Raton 255 (Chapter 18)
8. R.G. Parr, and R.G. Pearson Absolute hardness: companion parameter to absolute electronegativity Journal of the American Chemical Society 105 1983 7512
9. C. Morell, A. Grand, and A. Toro-Labbé New dual descriptor for chemical reactivity Journal of Physical Chemistry A 109 2005 205
10. G.W. Smith, and E.A. Carter Interactions of NO and CO with Pd and Pt atoms Journal of Physical Chemistry 95 1991 2327
11. B. Hammer, O.H. Nielsen, and J.K. Nørskov Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces Catalysis Letters 46 1997 31
12. A. Mañanes, F. Duque, F. Méndez, M.J. Lopez, and J.A. Alonso Analysis of the bonding and reactivity of H and the Al13 cluster using density functional concepts Journal of Chemical Physics 2003 5128
13. n clusters, (n = 3-10) Journal of Chemical Physics 123 2005 214302
14. n clusters for n = 1-13 Bulletin of the Catalysis Society of India 5 2006 110
15. M. Mamatkulov, and J.-S. Filhol An ab initio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(1 1 1) surface Physical Chemistry Chemical Physics 13 2011 7675
16. n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study Computational Materials Science 53 2012 18
17. K. Fukui Role of frontier orbitals in chemical reactions Science 218 1982 747
18. R.K. Roy, S. Pal, and K. Hirao On non-negativity of Fukui function indices Journal of Chemical Physics 110 1999 8236
19. R.K. Roy, K. Hirao, and S. Pal On non-negativity of Fukui function indices. II Journal of Chemical Physics 113 2000 1372
20. P.W. Ayers, R.C. Morrisson, and R.K. Roy Variational principles for describing chemical reactions: condensed reactivity indices Journal of Chemical Physics 116 2002 8731
21. A. Hocquet, A. Toro-Labbé, and H. Chermette Intramolecular interactions along the reaction path of ketœnol tautomerism: Fukui functions as local softnesses and charges as local hardnesses Journal Of Molecular Structure (THEOCHEM) 686 2004 213
22. J. Melin, F. Aparicio, V. Subramanian, M. Galván, and P.K. Chattaraj Is the Fukui function a right descriptor of hardhard interactions? Journal of Physical Chemistry A 108 2004 2487
23. W. Yang, and R.G. Parr Hardness, softness, and the Fukui function in the electronic theory of metals and catalysis Proceedings of the National Academy of Sciences of the United States of America 82 1985 6723
24. R.R. Contreras, P. Fuentealba, M. Galván, and P. Pérez A direct evaluation of regional Fukui functions in molecules Chemical Physics Letters 304 1999 405
25. B. Hammer, and J.K. Nørskov Electronic factors determining the reactivity of metal surfaces Surface Science 343 1995 211
26. B. Hammer, and J.K. Nørskov Theoretical surface science and catalysis-calculations and concepts Advances in Catalysis 45 2000 71
27. The OpenMX code, Pseudoatomic basis functions and pseudo-potentials are available on the website: http://www.openmx-square.org/.
28. The ADPACK code is available on the website: http://www.openmx-square. org/.
29. M.S. Gordon, and M.W. Schmidt Advances in electronic structure theory: GAMESS a decade later C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, Theory and Applications of Computational Chemistry: The First Forty Years 2005 Elsevier Amsterdam 1167
30. M. Mavrikakis, P. Stoltze, and J.K. Nørskov Making gold less noble Catalysis Letters 64 2000 101
31. N. Lopez, and J.K. Nørskov Catalytic CO oxidation by a gold nanoparticle: a density functional study Journal of the American Chemical Society 124 2002 14770
32. - chemisorption on the catalytic properties of gold single crystal surfaces for oxygen reduction in alkaline solutions Journal of Electroanalytical Chemistry 403 1996 169
33. B.B. Blizanac, M. Arenz, P.N. Ross, and N.M. Marković Surface electrochemistry of CO on reconstructed gold single crystal surfaces studied by infrared reflection absorption spectroscopy and rotating disk electrode Journal of the American Chemical Society 126 2004 10130
34. K. Momma, and F. Izumi VESTA: a three-dimensional visualization system for electronic and structural analysis Journal of Applied Crystallography 41 2008 653