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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Adsorption of Methanol on Zeolites X and Y.An Atomistic and Quantum Chemical Study
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Adsorption of Methanol on Zeolites X and Y.An Atomistic and Quantum Chemical Study

机译：X和Y分子筛上甲醇的吸附。原子和量子化学研究

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摘要

The adsorption of methanol on basic zeolites X and Y was investigated with both atomistic and quantum chemical methods.The Monte Carlo docking method was used to localize preferred adsorption sites within the framework.Sites were found adjacent to the interstitial alkali cations in the sites SI,SII,and SHI.We investigated the influence on adsorption behavior of all possible interstitial alkali metal cations,i.e.,Li~+,Na~+,K~+,Rb~+,and Cs~+,and in the case of site SII also the influence of varying the Si/Al ratio and distribution.Clusters were cut from the periodic framework in a way that the topological character of the different sites was preserved.DFT calculations yielded geometries and energetic data,which are analyzed with respect to the nature of the cation and to the Si/Al ratio.Adsorption of the methanol molecule is influenced mainly by the identity of the alkali metal cation.Other factors,including Si/Al ratio,are of secondary importance,though there is evidence of weak hydrogen bonding between methanol hydrogen and framework.Cation positions are displaced only slightly by interaction with methanol,although somewhat more at the SIII sites than the SII.We propose that the SIII sites may be a more likely location for methanol activation,particularly in the reaction with toluene,which favors the SII site.
机译：用原子化学和量子化学方法研究了甲醇在碱性沸石X和Y上的吸附情况。蒙特卡罗对接法用于确定骨架中优选的吸附位点，并在SI位置发现了与间隙碱性阳离子相邻的位点， SII和SHI。我们研究了所有可能的间隙性碱金属阳离子（Li〜+，Na〜+，K〜+，Rb〜+和Cs〜+）对吸附行为的影响，在SII位置DFT计算得出了几何形状和高能数据，并从性质上进行了分析，从而保留了不同位置的拓扑特征。甲醇分子的吸附主要受碱金属阳离子的身份影响。其他因素，包括Si / Al比，次要重要，尽管有证据表明弱水合甲醇氢与骨架之间的键合。阳离子位置仅通过与甲醇的相互作用而发生位移，尽管在SIII位点比在SII位上要多一些。我们建议SIII位点更可能是甲醇活化的位置，特别是在反应中甲苯，有利于SII网站。

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