Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation

Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional...
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Autor*in:	Juarez, Fernanda [verfasserIn] Salmazo, Debora Quaino, Paola Schmickler, Wolfgang

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	Water formation Bifunctional mechanism Bimetallic surfaces Potential energy surfaces

Anmerkung:	© Springer Science+Business Media, LLC, part of Springer Nature 2019

Übergeordnetes Werk:	Enthalten in: Electrocatalysis - New York, NY : Springer, 2010, 10(2019), 5 vom: 22. Juli, Seite 584-590
Übergeordnetes Werk:	volume:10 ; year:2019 ; number:5 ; day:22 ; month:07 ; pages:584-590

Links:	Volltext

DOI / URN:	10.1007/s12678-019-00546-1

Katalog-ID:	SPR027176053

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520			\|a Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods.
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allfields	10.1007/s12678-019-00546-1 doi (DE-627)SPR027176053 (SPR)s12678-019-00546-1-e DE-627 ger DE-627 rakwb eng Juarez, Fernanda verfasserin aut Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2019 Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. Water formation (dpeaa)DE-He213 Bifunctional mechanism (dpeaa)DE-He213 Bimetallic surfaces (dpeaa)DE-He213 Potential energy surfaces (dpeaa)DE-He213 Salmazo, Debora aut Quaino, Paola aut Schmickler, Wolfgang (orcid)0000-0003-4162-6010 aut Enthalten in Electrocatalysis New York, NY : Springer, 2010 10(2019), 5 vom: 22. Juli, Seite 584-590 (DE-627)620775238 (DE-600)2543106-7 1868-5994 nnns volume:10 year:2019 number:5 day:22 month:07 pages:584-590 https://dx.doi.org/10.1007/s12678-019-00546-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 10 2019 5 22 07 584-590
spelling	10.1007/s12678-019-00546-1 doi (DE-627)SPR027176053 (SPR)s12678-019-00546-1-e DE-627 ger DE-627 rakwb eng Juarez, Fernanda verfasserin aut Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2019 Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. Water formation (dpeaa)DE-He213 Bifunctional mechanism (dpeaa)DE-He213 Bimetallic surfaces (dpeaa)DE-He213 Potential energy surfaces (dpeaa)DE-He213 Salmazo, Debora aut Quaino, Paola aut Schmickler, Wolfgang (orcid)0000-0003-4162-6010 aut Enthalten in Electrocatalysis New York, NY : Springer, 2010 10(2019), 5 vom: 22. Juli, Seite 584-590 (DE-627)620775238 (DE-600)2543106-7 1868-5994 nnns volume:10 year:2019 number:5 day:22 month:07 pages:584-590 https://dx.doi.org/10.1007/s12678-019-00546-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 10 2019 5 22 07 584-590
allfields_unstemmed	10.1007/s12678-019-00546-1 doi (DE-627)SPR027176053 (SPR)s12678-019-00546-1-e DE-627 ger DE-627 rakwb eng Juarez, Fernanda verfasserin aut Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2019 Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. Water formation (dpeaa)DE-He213 Bifunctional mechanism (dpeaa)DE-He213 Bimetallic surfaces (dpeaa)DE-He213 Potential energy surfaces (dpeaa)DE-He213 Salmazo, Debora aut Quaino, Paola aut Schmickler, Wolfgang (orcid)0000-0003-4162-6010 aut Enthalten in Electrocatalysis New York, NY : Springer, 2010 10(2019), 5 vom: 22. Juli, Seite 584-590 (DE-627)620775238 (DE-600)2543106-7 1868-5994 nnns volume:10 year:2019 number:5 day:22 month:07 pages:584-590 https://dx.doi.org/10.1007/s12678-019-00546-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 10 2019 5 22 07 584-590
allfieldsGer	10.1007/s12678-019-00546-1 doi (DE-627)SPR027176053 (SPR)s12678-019-00546-1-e DE-627 ger DE-627 rakwb eng Juarez, Fernanda verfasserin aut Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2019 Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. Water formation (dpeaa)DE-He213 Bifunctional mechanism (dpeaa)DE-He213 Bimetallic surfaces (dpeaa)DE-He213 Potential energy surfaces (dpeaa)DE-He213 Salmazo, Debora aut Quaino, Paola aut Schmickler, Wolfgang (orcid)0000-0003-4162-6010 aut Enthalten in Electrocatalysis New York, NY : Springer, 2010 10(2019), 5 vom: 22. Juli, Seite 584-590 (DE-627)620775238 (DE-600)2543106-7 1868-5994 nnns volume:10 year:2019 number:5 day:22 month:07 pages:584-590 https://dx.doi.org/10.1007/s12678-019-00546-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 10 2019 5 22 07 584-590
allfieldsSound	10.1007/s12678-019-00546-1 doi (DE-627)SPR027176053 (SPR)s12678-019-00546-1-e DE-627 ger DE-627 rakwb eng Juarez, Fernanda verfasserin aut Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media, LLC, part of Springer Nature 2019 Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. Water formation (dpeaa)DE-He213 Bifunctional mechanism (dpeaa)DE-He213 Bimetallic surfaces (dpeaa)DE-He213 Potential energy surfaces (dpeaa)DE-He213 Salmazo, Debora aut Quaino, Paola aut Schmickler, Wolfgang (orcid)0000-0003-4162-6010 aut Enthalten in Electrocatalysis New York, NY : Springer, 2010 10(2019), 5 vom: 22. Juli, Seite 584-590 (DE-627)620775238 (DE-600)2543106-7 1868-5994 nnns volume:10 year:2019 number:5 day:22 month:07 pages:584-590 https://dx.doi.org/10.1007/s12678-019-00546-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 10 2019 5 22 07 584-590
language	English
source	Enthalten in Electrocatalysis 10(2019), 5 vom: 22. Juli, Seite 584-590 volume:10 year:2019 number:5 day:22 month:07 pages:584-590
sourceStr	Enthalten in Electrocatalysis 10(2019), 5 vom: 22. Juli, Seite 584-590 volume:10 year:2019 number:5 day:22 month:07 pages:584-590
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Water formation Bifunctional mechanism Bimetallic surfaces Potential energy surfaces
isfreeaccess_bool	false
container_title	Electrocatalysis
authorswithroles_txt_mv	Juarez, Fernanda @@aut@@ Salmazo, Debora @@aut@@ Quaino, Paola @@aut@@ Schmickler, Wolfgang @@aut@@
publishDateDaySort_date	2019-07-22T00:00:00Z
hierarchy_top_id	620775238
id	SPR027176053
language_de	englisch
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Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. 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author	Juarez, Fernanda
spellingShingle	Juarez, Fernanda misc Water formation misc Bifunctional mechanism misc Bimetallic surfaces misc Potential energy surfaces Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation
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topic_title	Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation Water formation (dpeaa)DE-He213 Bifunctional mechanism (dpeaa)DE-He213 Bimetallic surfaces (dpeaa)DE-He213 Potential energy surfaces (dpeaa)DE-He213
topic	misc Water formation misc Bifunctional mechanism misc Bimetallic surfaces misc Potential energy surfaces
topic_unstemmed	misc Water formation misc Bifunctional mechanism misc Bimetallic surfaces misc Potential energy surfaces
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title	Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation
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title_full	Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation
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author_browse	Juarez, Fernanda Salmazo, Debora Quaino, Paola Schmickler, Wolfgang
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title_sort	hydrogen oxidation in alkaline media: the bifunctional mechanism for water formation
title_auth	Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation
abstract	Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. © Springer Science+Business Media, LLC, part of Springer Nature 2019
abstractGer	Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. © Springer Science+Business Media, LLC, part of Springer Nature 2019
abstract_unstemmed	Abstract Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction. Graphical AbstractA bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods. © Springer Science+Business Media, LLC, part of Springer Nature 2019
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container_issue	5
title_short	Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation
url	https://dx.doi.org/10.1007/s12678-019-00546-1
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author2	Salmazo, Debora Quaino, Paola Schmickler, Wolfgang
author2Str	Salmazo, Debora Quaino, Paola Schmickler, Wolfgang
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doi_str	10.1007/s12678-019-00546-1
up_date	2024-07-04T00:44:20.248Z
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Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation

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