Intrinsic ligand effect governing the catalytic activity of Pd oxide thin films

ACS Catalysis

Volumn 4, Issue 10, 2014, Pages 3330-3334

  Martin, Natalia M ^a   Van Den Bossche, Maxime ^b   Hellman, Anders ^b   Grönbeck, Henrik ^b   Hakanoglu, Can ^c   Gustafson, Johan ^a   Blomberg, Sara ^a   Johansson, Niclas ^a   Liu, Zhi ^d   Axnanda, Stephanus ^d   Weaver, Jason F ^c   Lundgren, Edvin ^a  

^a LUND UNIVERSITY   (Sweden)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^c J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^d LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

( 5 5); heterogeneous catalysis; methane oxidation; palladium; PdO

Indexed keywords

PALLADIUM;

LIGAND EFFECT; METHANE OXIDATION; OXIDE THIN FILMS; PDO;

CATALYSIS;

EID: 84907828257     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs5010163     Document Type: Article

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44. We note that the present implementation of DFT does not account for van der Waals interactions, which are imporant for an accurate description of methane in the physisorbed state; however, the governing mechanism for facile dissociation is based on a reduced Pauli repulsion, which is a strong interaction. Moreover, as the adsorption energy is low, adsorbed methane is not present on the surface under reaction conditions. However, we have investigated the initial and final states on PdO(101) using vdW-DF1 (Dion, M.; Rydberg, H.; Schroder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401
45. 3+H) is -0.55, -0.49, and -0.48 eV within PBE, vdW-DF1, and vdW-DF2, respectively. Thus, inclusion of van der Waals interactions with these functionals gives results similar to those of PBE