Theoretical study on reforming of CO2 catalyzed with Be

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/25401

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題名:	Theoretical study on reforming of CO2 catalyzed with Be
作者:	黃德彥;Hwang, Der-yan;Mebel, Alexander M.
貢獻者:	淡江大學化學學系
日期:	2000-08-04
上傳時間:	2009-12-01
出版者:	Elsevier
摘要:	Ab initio G2(MP2) calculations of the potential energy surface for Be+CO2→BeO+CO show that the reaction proceeds by formation of the cyclic BeOCO intermediate, 6.9 kcal/mol below the reactants, with a barrier of 22.8 kcal/mol. From the cyclic BeOCO structure the reaction continues to produce the linear OBeOC complex, 4.6 kcal/mol above the reactants, with a barrier of 13.0 kcal/mol relative to the reactants. The OBeOC complex decomposes to BeO+CO without an exit barrier. The calculated endothermicity of the Be+COCO2→BeO+CO reaction is ca. 26 kcal/mol. with 66 kcal/mol for Mg+CO2→MgO+CO and 125 kcal/mol for unimolecular decomposition of CO2, making beryllium atoms more efficient than magnesium atoms in the reforming of carbon dioxide into carbon monoxide.
關聯:	Chemical Physics Letters 325(5-6), pp.639-644
DOI:	10.1016/S0009-2614(00)00650-3
顯示於類別:	[化學學系暨研究所] 期刊論文

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