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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Interaction of acetonitrile with Na-zeolites:adsorption modes and vibrational dynamics in the zeolite channels and cavities
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Interaction of acetonitrile with Na-zeolites:adsorption modes and vibrational dynamics in the zeolite channels and cavities

机译：乙腈与Na沸石的相互作用：沸石通道和空腔中的吸附模式和振动动力学

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摘要

The interaction of acetonitrile with the extra-framework Na~+cations in zeolites,namely Na-LTA and Na-FER,was investigated.The relative stabilities of possible types of adsorption complexes were calculated at the periodic DFT level.Individual effects on the complex stability and on the vibrational dynamics of adsorbed acetonitrile were qualitatively analysed on various cluster models.The acetonitrile primarily interacts with the Na~+cation(via the N end),and the complex stability is modulated by the interaction of the methyl group with the framework oxygen atoms,which has a partial hydrogen-bond character.In line with the results of recent analyses of CO interactions with metal-exchanged zeolites[D.Nachtigallova,O.Bludsky,C.O.Arean,R.Bulanek and P.Nachtigall,Phys.Chem.Chem.Phys.,2006,8,4849],two types of effects should be taken into consideration for acetonitrile complexes in Na-zeolites:(i)the effects from the bottom,reflecting the accessibility and coordination of the primary metal cation,to which the acetonitrile molecule is bonded via the N atom;and(ii)the effects from the top,including H-bond formation(stabilising effect)or repulsion due to the secondary metal cation.The effect from the bottom results in a blue shift of v_(CN)while the effect from the top(H-bond formation)results in a red shift in both v_(CN)and v_(CN).
机译：研究了乙腈与沸石骨架Na〜+阳离子Na-LTA和Na-FER的相互作用。在周期性DFT水平上计算了可能类型的吸附复合物的相对稳定性。定性地分析了各种簇模型对乙腈的稳定性和吸附动力学的影响。乙腈主要与Na〜+阳离子相互作用（通过N端），复杂的稳定性受甲基与骨架相互作用的调节。氧原子具有部分氢键特征。与最近对金属交换沸石与CO相互作用的分析结果一致[D.Nachtigallova，O.Bludsky，COArean，R.Bulanek和P.Nachtigall，Phys。 Chem.Chem.Phys。，2006,8,4849]，Na沸石中乙腈配合物应考虑两种类型的影响：（i）从底部开始的影响，反映了主要金属c的可及性和配位乙腈分子通过N原子与之形成键合;以及（ii）顶部的影响，包括氢键的形成（稳定作用）或由于仲金属阳离子引起的排斥作用。底部的影响导致v_（CN）的蓝移而顶部（H键形成）的效应导致v_（CN）和v_（CN）的红移。

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