@article{ ISI:000334730300028,
Author = {Hirunsit, Pussana and Shimizu, Ken-ichi and Fukuda, Ryoichi and
   Namuangruk, Supawadee and Morikawa, Yoshitada and Ehara, Masahiro},
Title = {{Cooperative H-2 Activation at Ag Cluster/theta-Al2O3(110) Dual Perimeter
   Sites: A Density Functional Theory Study}},
Journal = {{JOURNAL OF PHYSICAL CHEMISTRY C}},
Year = {{2014}},
Volume = {{118}},
Number = {{15}},
Pages = {{7996-8006}},
Month = {{APR 17}},
Abstract = {{H-2 dissociation by Ag clusters supported on the theta-Al2O3(110)
   surface has been investigated using density functional theory
   calculations. The crucial role of the dual perimeter site of Ag cluster
   and the surface oxygen (0) site of the alumina support is demonstrated
   with three theoretical models: anchored cluster, isolated cluster, and
   anchored cluster on hydroxylated alumina. The heterolytic cleavage of
   H-2 at the silver-alumina interface, yielding Ag-H-delta- and O-H
   delta+, is thermodynamically and kinetically preferred compared with H-2
   cleavage at two Ag atomic sites on top of the Al2O3-supported Ag cluster
   and the homolytic cleavage of H-2 on the isolated Ag cluster. The
   hydroxylation at the O site of the alumina reduces the H-2 dissociation
   activity, which indicates that the interfacial bare O site is
   indispensible. It is concluded that the interfacial cooperative
   mechanism between the Ag cluster and Lewis acid-base pair site (bare
   Al-O site) is essentially relevant for the H-2 activation over
   Ag-loaded, Al2O3 catalysts.}},
DOI = {{10.1021/jp5000792}},
ISSN = {{1932-7447}},
ResearcherID-Numbers = {{Shimizu, Ken-ichi/A-5241-2012
   Morikawa, Yoshitada/B-8257-2012
   }},
ORCID-Numbers = {{Shimizu, Ken-ichi/0000-0003-0501-0294
   Morikawa, Yoshitada/0000-0003-4895-4121
   Ehara, Masahiro/0000-0002-2185-0077
   Hirunsit, Pussana/0000-0003-1309-7553}},
Unique-ID = {{ISI:000334730300028}},
}

{"_id":"wpQMiyPc8LJAkWabC","bibbaseid":"hirunsit-shimizu-fukuda-namuangruk-morikawa-ehara-cooperativeh2activationatagclusterthetaal2o3110dualperimetersitesadensityfunctionaltheorystudy-2014","authorIDs":[],"author_short":["Hirunsit, P.","Shimizu, K.","Fukuda, R.","Namuangruk, S.","Morikawa, Y.","Ehara, M."],"bibdata":{"bibtype":"article","type":"article","author":[{"propositions":[],"lastnames":["Hirunsit"],"firstnames":["Pussana"],"suffixes":[]},{"propositions":[],"lastnames":["Shimizu"],"firstnames":["Ken-ichi"],"suffixes":[]},{"propositions":[],"lastnames":["Fukuda"],"firstnames":["Ryoichi"],"suffixes":[]},{"propositions":[],"lastnames":["Namuangruk"],"firstnames":["Supawadee"],"suffixes":[]},{"propositions":[],"lastnames":["Morikawa"],"firstnames":["Yoshitada"],"suffixes":[]},{"propositions":[],"lastnames":["Ehara"],"firstnames":["Masahiro"],"suffixes":[]}],"title":"Cooperative H-2 Activation at Ag Cluster/theta-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study","journal":"JOURNAL OF PHYSICAL CHEMISTRY C","year":"2014","volume":"118","number":"15","pages":"7996-8006","month":"APR 17","abstract":"H-2 dissociation by Ag clusters supported on the theta-Al2O3(110) surface has been investigated using density functional theory calculations. The crucial role of the dual perimeter site of Ag cluster and the surface oxygen (0) site of the alumina support is demonstrated with three theoretical models: anchored cluster, isolated cluster, and anchored cluster on hydroxylated alumina. The heterolytic cleavage of H-2 at the silver-alumina interface, yielding Ag-H-delta- and O-H delta+, is thermodynamically and kinetically preferred compared with H-2 cleavage at two Ag atomic sites on top of the Al2O3-supported Ag cluster and the homolytic cleavage of H-2 on the isolated Ag cluster. The hydroxylation at the O site of the alumina reduces the H-2 dissociation activity, which indicates that the interfacial bare O site is indispensible. It is concluded that the interfacial cooperative mechanism between the Ag cluster and Lewis acid-base pair site (bare Al-O site) is essentially relevant for the H-2 activation over Ag-loaded, Al2O3 catalysts.","doi":"10.1021/jp5000792","issn":"1932-7447","researcherid-numbers":"Shimizu, Ken-ichi/A-5241-2012 Morikawa, Yoshitada/B-8257-2012 ","orcid-numbers":"Shimizu, Ken-ichi/0000-0003-0501-0294 Morikawa, Yoshitada/0000-0003-4895-4121 Ehara, Masahiro/0000-0002-2185-0077 Hirunsit, Pussana/0000-0003-1309-7553","unique-id":"ISI:000334730300028","bibtex":"@article{ ISI:000334730300028,\nAuthor = {Hirunsit, Pussana and Shimizu, Ken-ichi and Fukuda, Ryoichi and\n Namuangruk, Supawadee and Morikawa, Yoshitada and Ehara, Masahiro},\nTitle = {{Cooperative H-2 Activation at Ag Cluster/theta-Al2O3(110) Dual Perimeter\n Sites: A Density Functional Theory Study}},\nJournal = {{JOURNAL OF PHYSICAL CHEMISTRY C}},\nYear = {{2014}},\nVolume = {{118}},\nNumber = {{15}},\nPages = {{7996-8006}},\nMonth = {{APR 17}},\nAbstract = {{H-2 dissociation by Ag clusters supported on the theta-Al2O3(110)\n surface has been investigated using density functional theory\n calculations. The crucial role of the dual perimeter site of Ag cluster\n and the surface oxygen (0) site of the alumina support is demonstrated\n with three theoretical models: anchored cluster, isolated cluster, and\n anchored cluster on hydroxylated alumina. The heterolytic cleavage of\n H-2 at the silver-alumina interface, yielding Ag-H-delta- and O-H\n delta+, is thermodynamically and kinetically preferred compared with H-2\n cleavage at two Ag atomic sites on top of the Al2O3-supported Ag cluster\n and the homolytic cleavage of H-2 on the isolated Ag cluster. The\n hydroxylation at the O site of the alumina reduces the H-2 dissociation\n activity, which indicates that the interfacial bare O site is\n indispensible. It is concluded that the interfacial cooperative\n mechanism between the Ag cluster and Lewis acid-base pair site (bare\n Al-O site) is essentially relevant for the H-2 activation over\n Ag-loaded, Al2O3 catalysts.}},\nDOI = {{10.1021/jp5000792}},\nISSN = {{1932-7447}},\nResearcherID-Numbers = {{Shimizu, Ken-ichi/A-5241-2012\n Morikawa, Yoshitada/B-8257-2012\n }},\nORCID-Numbers = {{Shimizu, Ken-ichi/0000-0003-0501-0294\n Morikawa, Yoshitada/0000-0003-4895-4121\n Ehara, Masahiro/0000-0002-2185-0077\n Hirunsit, Pussana/0000-0003-1309-7553}},\nUnique-ID = {{ISI:000334730300028}},\n}\n\n","author_short":["Hirunsit, P.","Shimizu, K.","Fukuda, R.","Namuangruk, S.","Morikawa, Y.","Ehara, M."],"key":"ISI:000334730300028","id":"ISI:000334730300028","bibbaseid":"hirunsit-shimizu-fukuda-namuangruk-morikawa-ehara-cooperativeh2activationatagclusterthetaal2o3110dualperimetersitesadensityfunctionaltheorystudy-2014","role":"author","urls":{},"downloads":0},"bibtype":"article","biburl":"http://nanotec.cnr.it/data/nanotec/nanotec-full.bib","creationDate":"2020-04-22T21:25:44.220Z","downloads":0,"keywords":[],"search_terms":["cooperative","activation","cluster","theta","al2o3","110","dual","perimeter","sites","density","functional","theory","study","hirunsit","shimizu","fukuda","namuangruk","morikawa","ehara"],"title":"Cooperative H-2 Activation at Ag Cluster/theta-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study","year":2014,"dataSources":["ZTEbWc6bW5f9DTsjF"]}