A periodic density functional theory analysis of CO chemisorption on Pt(111) in the presence of uniform electric fields

Journal of Physical Chemistry A

Volumn 113, Issue 16, 2009, Pages 4125-4133

  Deshlahra, P ^a   Wolf, E E ^a   Schneider, W F ^a  

^a University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED CO; APPLIED FIELD; BOND DISTANCE; C-O STRETCH; CLUSTER-BASED; CO ADSORPTION; CO CHEMISORPTION; ELECTROCHEMICAL MEASUREMENTS; ELECTRONIC DIFFERENCES; FINITE SIZE EFFECT; HOMOGENEOUS ELECTRIC FIELD; METAL SURFACES; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DFT CALCULATION; PT(111); SECOND ORDERS; SITE PREFERENCES; TUNING RATES; UNIFORM ELECTRIC FIELDS; VIBRATIONAL FREQUENCIES;

ADSORBATES; ADSORPTION; BINDING ENERGY; CHARGE TRANSFER; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ION EXCHANGE; PLATINUM; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; SURFACE RELAXATION; SURFACE STRUCTURE; TUNING; ULTRAHIGH VACUUM;

CARBON MONOXIDE;

EID: 65749096522     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810518x     Document Type: Article

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