Metal-Molecule Interactions To Produce Hydrogen: What Do They Have in Common?

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• 作者：Job Valdespino-Saenz ; Alfredo Guevara-Garc&iacute ; a ; Marco-Vinicio Vá ; zquez ; Ana Mart&iacute ; nez
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：May 2007
• 年：2007
• 卷：3
• 期：3
• 页码：706 - 715
• 全文大小：598K
• 年卷期：v.3,no.3(May 2007)
• ISSN：1549-9626

文摘

The main purpose of this work is to study metal-molecule interactions that can leadto the production of molecular hydrogen. Two systems were chosen for this analysis: yttriumatom and clusters interacting with the simple electron donor ammonia (NH₃) and copper atomsand ions with imidazole. For yttrium with ammonia as well as for copper with imidazole there isa charge-transfer process from the metal to the molecule that promotes the dissociation of thehydrogen atoms.