{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,3,20]],"date-time":"2024-03-20T19:06:41Z","timestamp":1710961601201},"reference-count":62,"publisher":"Wiley","issue":"15","license":[{"start":{"date-parts":[[2009,4,16]],"date-time":"2009-04-16T00:00:00Z","timestamp":1239840000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2009,11,30]]},"abstract":"Abstract<\/jats:title>Inspired by the concept of superatom via substitutionally doping an Al13<\/jats:sub> magic cluster, we investigated the H2<\/jats:sub> molecule dissociation on the doped icosahedral Al12<\/jats:sub>X (X = B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The computed reaction energies and activation barriers show that the concept of superatom is still valid for the catalysis behavior of doped metal clusters. The hydrogen dissociation behavior on metal clusters characterized by the activation barrier and reaction energy can be tuned by controllable doping. Thus, doped Al12<\/jats:sub>X clusters might serve as highly efficient and low\u2010cost catalysts for hydrogen dissociation. \u00a9 2009 Wiley Periodicals, Inc. J Comput Chem, 2009<\/jats:p>","DOI":"10.1002\/jcc.21239","type":"journal-article","created":{"date-parts":[[2009,4,16]],"date-time":"2009-04-16T10:46:23Z","timestamp":1239878783000},"page":"2509-2514","source":"Crossref","is-referenced-by-count":50,"title":["First\u2010principles study of molecular hydrogen dissociation on doped Al12<\/sub>X (X = B, Al, C, Si, P, Mg, and Ca) clusters"],"prefix":"10.1002","volume":"30","author":[{"given":"Lu","family":"Wang","sequence":"first","affiliation":[]},{"given":"Jijun","family":"Zhao","sequence":"additional","affiliation":[]},{"given":"Zhen","family":"Zhou","sequence":"additional","affiliation":[]},{"given":"S. B.","family":"Zhang","sequence":"additional","affiliation":[]},{"given":"Zhongfang","family":"Chen","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2009,4,16]]},"reference":[{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja061681m"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature01557"},{"key":"e_1_2_7_4_2","first-page":"146103\u20101","volume":"93","author":"Lopez N.","year":"2004","journal-title":"Phys Rev Lett"},{"key":"e_1_2_7_5_2","first-page":"206107\u20101","volume":"98","author":"Gross A.","year":"2007","journal-title":"Phys Rev Lett"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.459669"},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja993483j"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1501121"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.susc.2004.10.010"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp012796"},{"key":"e_1_2_7_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp063321r"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct600370g"},{"key":"e_1_2_7_13_2","first-page":"195407\u20101","volume":"74","author":"Huda M. N.","year":"2006","journal-title":"Phys Rev B"},{"key":"e_1_2_7_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp070181s"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp073597e"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.86.692"},{"key":"e_1_2_7_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0700404"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1133767"},{"key":"e_1_2_7_19_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0706613104"},{"key":"e_1_2_7_20_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)01428-6"},{"key":"e_1_2_7_21_2","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1080\/08927020412331337041","volume":"31","author":"Yarovsky I.","year":"2005","journal-title":"Mol Simul"},{"key":"e_1_2_7_22_2","doi-asserted-by":"crossref","first-page":"195403\u20101","DOI":"10.1103\/PhysRevB.75.195403","volume":"75","author":"Goldberg A.","year":"2007","journal-title":"Phys Rev B"},{"key":"e_1_2_7_23_2","doi-asserted-by":"crossref","first-page":"064306\u20101","DOI":"10.1063\/1.2244568","volume":"125","author":"Jung J.","year":"2006","journal-title":"J Chem Phys"},{"key":"e_1_2_7_24_2","doi-asserted-by":"crossref","first-page":"063205\u20101","DOI":"10.1103\/PhysRevA.67.063205","volume":"67","author":"Kawamura H.","year":"2003","journal-title":"Phys Rev A"},{"key":"e_1_2_7_25_2","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1134\/S0036023606020173","volume":"51","author":"Charkin O. P.","year":"2006","journal-title":"Russ J Inorg Chem"},{"key":"e_1_2_7_25_3","first-page":"50","volume":"50","author":"Charkin O. P.","year":"2005","journal-title":"Russ J Inorg Chem"},{"key":"e_1_2_7_25_4","first-page":"S17","volume":"50","author":"Charkin O. P.","year":"2005","journal-title":"Russ J Inorg Chem"},{"key":"e_1_2_7_25_5","first-page":"1898","volume":"49","author":"Charkin O. P.","year":"2004","journal-title":"Russ J Inorg Chem"},{"key":"e_1_2_7_25_6","doi-asserted-by":"crossref","first-page":"1925","DOI":"10.1134\/S003602360612014X","volume":"51","author":"Charkin O. P.","year":"2006","journal-title":"Russ J Inorg Chem"},{"key":"e_1_2_7_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100313a036"},{"key":"e_1_2_7_27_2","doi-asserted-by":"crossref","first-page":"045406\u20101","DOI":"10.1103\/PhysRevB.65.045406","volume":"65","author":"Kawamura H.","year":"2001","journal-title":"Phys Rev B"},{"key":"e_1_2_7_28_2","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.65.611"},{"key":"e_1_2_7_29_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1093902"},{"key":"e_1_2_7_30_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1105820"},{"key":"e_1_2_7_31_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja074225m"},{"key":"e_1_2_7_31_3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20921"},{"key":"e_1_2_7_32_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.69.1664"},{"key":"e_1_2_7_33_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.70.2078"},{"key":"e_1_2_7_34_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.61.8541"},{"key":"e_1_2_7_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp065161p"},{"key":"e_1_2_7_36_2","first-page":"023204\u20101","volume":"72","author":"Wang B. L.","year":"2005","journal-title":"Phys Rev A"},{"key":"e_1_2_7_37_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(91)90419-A"},{"key":"e_1_2_7_38_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(01)00198-1"},{"key":"e_1_2_7_39_2","first-page":"153404\u20101","volume":"65","author":"Li X.","year":"2002","journal-title":"Phys Rev B"},{"key":"e_1_2_7_40_2","doi-asserted-by":"crossref","first-page":"17701","DOI":"10.1103\/PhysRevB.50.17701","volume":"50","author":"Gong X. G.","year":"1994","journal-title":"Phys Rev B"},{"key":"e_1_2_7_41_2","first-page":"224707\u20101","volume":"128","author":"Lu Q. L.","year":"2008","journal-title":"JChem Phys"},{"key":"e_1_2_7_42_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0601782103"},{"key":"e_1_2_7_43_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0608781103"},{"key":"e_1_2_7_44_2","doi-asserted-by":"publisher","DOI":"10.1023\/A:1021948806958"},{"key":"e_1_2_7_45_2","first-page":"035401\u20101","volume":"68","author":"Zhao J. J.","year":"2003","journal-title":"Phys Rev B"},{"key":"e_1_2_7_46_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.458452"},{"key":"e_1_2_7_46_3","doi-asserted-by":"publisher","DOI":"10.1063\/1.1316015"},{"key":"e_1_2_7_47_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.46.6671"},{"key":"e_1_2_7_48_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp802389b"},{"key":"e_1_2_7_49_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(77)80574-5"},{"key":"e_1_2_7_50_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_7_51_2","doi-asserted-by":"publisher","DOI":"10.1016\/0167-5729(91)90012-M"},{"key":"e_1_2_7_52_2","doi-asserted-by":"crossref","first-page":"2175","DOI":"10.2320\/matertrans.42.2175","volume":"42","author":"Kawamura H.","year":"2001","journal-title":"Mater Trans"},{"key":"e_1_2_7_53_2","first-page":"5128","volume":"119","author":"Mananes A.","year":"2003","journal-title":"JChem Phys"},{"key":"e_1_2_7_54_2","first-page":"045406\u20101","volume":"65","author":"Kawamura H.","year":"2002","journal-title":"Phys Rev B"},{"key":"e_1_2_7_55_2","first-page":"124319\u20101","volume":"122","author":"Han Y. K.","year":"2005","journal-title":"J Chem Phys"},{"key":"e_1_2_7_56_2","doi-asserted-by":"crossref","first-page":"256802\u20101","DOI":"10.1103\/PhysRevLett.98.256802","volume":"98","author":"Kiran B.","year":"2007","journal-title":"Phys Rev Lett"},{"key":"e_1_2_7_56_3","doi-asserted-by":"crossref","first-page":"199701\u20101","DOI":"10.1103\/PhysRevLett.100.199701","volume":"100","author":"Jung J.","year":"2008","journal-title":"Phys Rev Lett"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.21239","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.21239","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,28]],"date-time":"2023-09-28T21:31:54Z","timestamp":1695936714000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.21239"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,4,16]]},"references-count":62,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2009,11,30]]}},"alternative-id":["10.1002\/jcc.21239"],"URL":"https:\/\/doi.org\/10.1002\/jcc.21239","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,4,16]]}}}