TY - GEN
T1 - Oxygen adsorption and dissociation on Pt(111)
T2 - 238th National Meeting and Exposition of the American Chemical Society, ACS 2009
AU - Yeh, Kuan Yu
AU - Janik, Michael J.
PY - 2009
Y1 - 2009
N2 - The sluggish oxygen reduction reaction (ORR) limits PEMFC device efficiency. Difficulties characterizing the adsorbed O2 state at the solvated, electrified interface lead to conflicting conclusions regarding the order of initial adsorption, electron transfer, proton transfer, and O-O dissociation steps. O2 adsorption strength and extent of charge transfer depend on the electrochemical environment and interfacial water structure. Despite extensive computational and experimental studies of O2 adsorption on the Pt(111) surface in UHV, solvation and potential effects on the O2-Pt(111) interaction are less well defined. We applied density functional theory methods to investigate O2 adsorption, within a bilayer water structure, under a homogeneous external electric field and under potential control using the double reference method. The O2 dissociation barrier and O2-water competitive adsorption are affected by the interfacial electric field and solvent. Constant electric field and constant electrode potential models give qualitatively different trends for O2 adsorption and dissociation.
AB - The sluggish oxygen reduction reaction (ORR) limits PEMFC device efficiency. Difficulties characterizing the adsorbed O2 state at the solvated, electrified interface lead to conflicting conclusions regarding the order of initial adsorption, electron transfer, proton transfer, and O-O dissociation steps. O2 adsorption strength and extent of charge transfer depend on the electrochemical environment and interfacial water structure. Despite extensive computational and experimental studies of O2 adsorption on the Pt(111) surface in UHV, solvation and potential effects on the O2-Pt(111) interaction are less well defined. We applied density functional theory methods to investigate O2 adsorption, within a bilayer water structure, under a homogeneous external electric field and under potential control using the double reference method. The O2 dissociation barrier and O2-water competitive adsorption are affected by the interfacial electric field and solvent. Constant electric field and constant electrode potential models give qualitatively different trends for O2 adsorption and dissociation.
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M3 - Conference contribution
AN - SCOPUS:78649761547
SN - 9780841200050
T3 - ACS National Meeting Book of Abstracts
BT - American Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
Y2 - 16 August 2009 through 20 August 2009
ER -