Rational computational design of optimal catalytic surfaces

Applied Physics Letters

Volumn 97, Issue 23, 2010, Pages

  Paul, Sujata ^a   Nardelli, Marco Buongiorno ^a,b  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION PROPERTY; CATALYTIC SURFACES; COMPUTATIONAL DESIGN; DESIGN ELEMENTS; FIRST-PRINCIPLES; METALLIC SURFACE; SUPPORTED PD; THIN METAL FILMS;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DESIGN; METALLIC COMPOUNDS; PALLADIUM; SURFACE PROPERTIES;

OXIDE FILMS;

EID: 78650350709     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3525372     Document Type: Article

References (15)

1. P. Sabatier, La catalyse en chimie organique (Berange, Paris, 1920).
2. J. K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L. B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, and C. J. H. Jacobsen, J. Catal. JCTLA5 0021-9517 209, 275 (2002). 10.1006/jcat.2002.3615
3. M. Nuez and M. Buongiorno Nardelli, Phys. Status Solidi B PSSBBD 0370-1972 243, 2081 (2006) 10.1002/pssb.200666810; M. Nuez and M. Buongiorno Nardelli, Phys. Rev. B PLRBAQ 0556-2805 73, 235422 (2006). 10.1103/PhysRevB.73. 235422
4. R. McKee, F. Walker, M. Buongiorno Nardelli, W. A. Shelton, and G. M. Stocks, Science SCIEAS 0036-8075 300, 1726 (2003). 10.1126/science.1083894
5. B. Hammer, Phys. Rev. Lett. PRLTAO 0031-9007 89, 016102 (2002). 10.1103/PhysRevLett.89.016102
6. S. G. Wang, X. Liao, D. Cao, C. Huo, Y. Li, J. Wang, and H. Jiao, J. Phys. Chem. C JPCCCK 1932-7447 111, 16934 (2007), and references therein. 10.1021/jp074570y
7. http://www.quantum-espresso.org; See also: P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter JCOMEL 0953-8984 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
8. J. P. Perdew and A. Zunger, Phys. Rev. B PLRBAQ 0556-2805 23, 5048 (1981). 10.1103/PhysRevB.23.5048
9. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
10. We used the pseudopotentials Ba.vdb.UPF, Pd.pz-rrkjus.UPF, C.pz-rrkjus.UPF and O.pz-rrkjus.UPF for LDA and Ba.pbe-nsp-van.UPF, Pd.pbe-rrkjus.UPF, C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF for GGA from http://www.quantum-espresso.org.
11. See, for instance, X. Ding, L. De Rogatis, E. Vesselli, A. Baraldi, G. Comelli, R. Rosei, L. Savio, L. Vattuone, M. Rocca, P. Fornasiero, F. Ancilotto, A. Baldereschi, and M. Peressi, Phys. Rev. B PLRBAQ 0556-2805 76, 195425 (2007). 10.1103/PhysRevB.76.195425
12. G. Henkelman and H. Jónsson, J. Chem. Phys. JCPSA6 0021-9606 113, 9978 (2000). 10.1063/1.1323224
13. K. Hayek, R. Kramer, and Z. Pafil, Appl. Catal., A ACAGE4 0926-860X 162, 1 (1997). 10.1016/S0926-860X(97)00243-3
14. M. Núz and M. Buongiorno Nardelli, Phys. Rev. Lett. PRLTAO 0031-9007 101, 107603 (2008) 10.1103/PhysRevLett.101.107603; Also in M. Núz and M. Buongiorno Nardelli, Appl. Phys. Lett. APPLAB 0003-6951 92, 252903 (2008). 10.1063/1.2948899
15. M. K. Kostov, E. E. Santiso, A. M. George, K. E. Gubbins, and M. Buongiorno Nardelli, Phys. Rev. Lett. PRLTAO 0031-9007 95, 136105 (2005). 10.1103/PhysRevLett.95.136105