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タイトル: | On reversible bonding of hydrogen molecules on platinum clusters |
著者: | Szarek, Pawel Urakami, Kousuke Zhou, Chenggang Cheng, Hansong Tachibana, Akitomo ![]() |
キーワード: | adsorption bonds (chemical) chemical potential chemisorption density functional theory hydrogen metal clusters platinum |
発行日: | Feb-2009 |
出版者: | American Institute of Physics |
誌名: | JOURNAL OF CHEMICAL PHYSICS |
巻: | 130 |
号: | 8 |
論文番号: | 084111 |
抄録: | The local reactivity of hydrogenated platinum clusters (Pt clusters) has been studied using the regional density functional theory method. We observed that antibond orbitals constitute the preferable binding site for hydrogen molecules H2. Those sites are characterized by lowered electronic chemical potential and strong directionality and exhibit electrophilic nature. The platinum-dihydrogen (Pt–H2) sigma complexes were formed only by occupation of the lowest electronic chemical potential sites associated with Pt–H antibonds (σPtH∗) in saturated platinum clusters. The formation of sigma complexes caused mutual stabilization with the trans Pt–H bond. Such activated H2 molecules on Pt clusters in a sense resemble heme-oxygen (heme-O2) complex with interaction strength greater than physisorption or hydrogen bonding but below chemisorption strength. |
著作権等: | Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in JOURNAL OF CHEMICAL PHYSICS 130, 084111 (2009) and may be found at http://link.aip.org/link/JCPSA6/v130/i8/p084111/s1 |
URI: | http://hdl.handle.net/2433/109879 |
DOI(出版社版): | 10.1063/1.3072369 |
PubMed ID: | 19256601 |
関連リンク: | http://link.aip.org/link/JCPSA6/v130/i8/p084111/s1 |
出現コレクション: | 学術雑誌掲載論文等 |
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