Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model

Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large...
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Gespeichert in:

Autor*in:	Fabien Drault [verfasserIn] Clément Comminges [verfasserIn] Fabien Can [verfasserIn] Laurence Pirault-Roy [verfasserIn] Florence Epron [verfasserIn] Anthony Le Valant [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2018

Schlagwörter:	palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors

Übergeordnetes Werk:	In: Materials - MDPI AG, 2009, 11(2018), 5, p 819
Übergeordnetes Werk:	volume:11 ; year:2018 ; number:5, p 819

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/ma11050819

Katalog-ID:	DOAJ006099947

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allfields	10.3390/ma11050819 doi (DE-627)DOAJ006099947 (DE-599)DOAJ892ae7e47a4444ac890d08a0f0163b13 DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Fabien Drault verfasserin aut Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments. palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Clément Comminges verfasserin aut Fabien Can verfasserin aut Laurence Pirault-Roy verfasserin aut Florence Epron verfasserin aut Anthony Le Valant verfasserin aut In Materials MDPI AG, 2009 11(2018), 5, p 819 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:11 year:2018 number:5, p 819 https://doi.org/10.3390/ma11050819 kostenfrei https://doaj.org/article/892ae7e47a4444ac890d08a0f0163b13 kostenfrei http://www.mdpi.com/1996-1944/11/5/819 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2018 5, p 819
spelling	10.3390/ma11050819 doi (DE-627)DOAJ006099947 (DE-599)DOAJ892ae7e47a4444ac890d08a0f0163b13 DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Fabien Drault verfasserin aut Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments. palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Clément Comminges verfasserin aut Fabien Can verfasserin aut Laurence Pirault-Roy verfasserin aut Florence Epron verfasserin aut Anthony Le Valant verfasserin aut In Materials MDPI AG, 2009 11(2018), 5, p 819 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:11 year:2018 number:5, p 819 https://doi.org/10.3390/ma11050819 kostenfrei https://doaj.org/article/892ae7e47a4444ac890d08a0f0163b13 kostenfrei http://www.mdpi.com/1996-1944/11/5/819 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2018 5, p 819
allfields_unstemmed	10.3390/ma11050819 doi (DE-627)DOAJ006099947 (DE-599)DOAJ892ae7e47a4444ac890d08a0f0163b13 DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Fabien Drault verfasserin aut Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments. palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Clément Comminges verfasserin aut Fabien Can verfasserin aut Laurence Pirault-Roy verfasserin aut Florence Epron verfasserin aut Anthony Le Valant verfasserin aut In Materials MDPI AG, 2009 11(2018), 5, p 819 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:11 year:2018 number:5, p 819 https://doi.org/10.3390/ma11050819 kostenfrei https://doaj.org/article/892ae7e47a4444ac890d08a0f0163b13 kostenfrei http://www.mdpi.com/1996-1944/11/5/819 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2018 5, p 819
allfieldsGer	10.3390/ma11050819 doi (DE-627)DOAJ006099947 (DE-599)DOAJ892ae7e47a4444ac890d08a0f0163b13 DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Fabien Drault verfasserin aut Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments. palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Clément Comminges verfasserin aut Fabien Can verfasserin aut Laurence Pirault-Roy verfasserin aut Florence Epron verfasserin aut Anthony Le Valant verfasserin aut In Materials MDPI AG, 2009 11(2018), 5, p 819 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:11 year:2018 number:5, p 819 https://doi.org/10.3390/ma11050819 kostenfrei https://doaj.org/article/892ae7e47a4444ac890d08a0f0163b13 kostenfrei http://www.mdpi.com/1996-1944/11/5/819 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2018 5, p 819
allfieldsSound	10.3390/ma11050819 doi (DE-627)DOAJ006099947 (DE-599)DOAJ892ae7e47a4444ac890d08a0f0163b13 DE-627 ger DE-627 rakwb eng TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Fabien Drault verfasserin aut Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments. palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors Technology T Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy Descriptive and experimental mechanics Clément Comminges verfasserin aut Fabien Can verfasserin aut Laurence Pirault-Roy verfasserin aut Florence Epron verfasserin aut Anthony Le Valant verfasserin aut In Materials MDPI AG, 2009 11(2018), 5, p 819 (DE-627)595712649 (DE-600)2487261-1 19961944 nnns volume:11 year:2018 number:5, p 819 https://doi.org/10.3390/ma11050819 kostenfrei https://doaj.org/article/892ae7e47a4444ac890d08a0f0163b13 kostenfrei http://www.mdpi.com/1996-1944/11/5/819 kostenfrei https://doaj.org/toc/1996-1944 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2018 5, p 819
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author	Fabien Drault
spellingShingle	Fabien Drault misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc palladium misc iridium misc rhodium misc H2 chemisorption misc adsorption sites misc stoichiometric factors misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model
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topic_title	TK1-9971 TA1-2040 QH201-278.5 QC120-168.85 Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model palladium iridium rhodium H2 chemisorption adsorption sites stoichiometric factors
topic	misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc palladium misc iridium misc rhodium misc H2 chemisorption misc adsorption sites misc stoichiometric factors misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics
topic_unstemmed	misc TK1-9971 misc TA1-2040 misc QH201-278.5 misc QC120-168.85 misc palladium misc iridium misc rhodium misc H2 chemisorption misc adsorption sites misc stoichiometric factors misc Technology misc T misc Electrical engineering. Electronics. Nuclear engineering misc Engineering (General). Civil engineering (General) misc Microscopy misc Descriptive and experimental mechanics
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title	Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model
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title_full	Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model
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title_sort	palladium, iridium, and rhodium supported catalysts: predictive h2 chemisorption by statistical cuboctahedron clusters model
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title_auth	Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model
abstract	Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments.
abstractGer	Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments.
abstract_unstemmed	Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0–1.08 for Pd, 0–2.77 for Ir, and 0–2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metallic specific surface area from chemisorption experiments.
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title_short	Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model
url	https://doi.org/10.3390/ma11050819 https://doaj.org/article/892ae7e47a4444ac890d08a0f0163b13 http://www.mdpi.com/1996-1944/11/5/819 https://doaj.org/toc/1996-1944
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Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H2 Chemisorption by Statistical Cuboctahedron Clusters Model

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