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Volumn 119, Issue 12, 2003, Pages 6282-6289

Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; CATALYSIS; PROBABILITY DENSITY FUNCTION; RHODIUM; SURFACE TREATMENT; SYNTHESIS (CHEMICAL);

EID: 0142121796     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1602054     Document Type: Article
Times cited : (68)

References (46)
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    • note
    • For instance, for the N + H → NH reaction on Rh(111), a four-layer slab calculation with the top layer being relaxed yields a barrier of 0.97 eV, similar to the 0.99 eV barrier from the three-layer calculation without relaxation.
  • 29
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