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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions
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Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions

机译：通过色散和静电相互作用催化原始2D材料

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摘要

Shape complementarity between catalyst and transition state structure is one of the cornerstones of chemical catalysis. Likewise, noncovalent interactions play a major role in catalysis. It has been predicted computationally and recently confirmed experimentally [Kroeger, A. A.; Hooper, J. F.; Karton, A. ChemPhysChem, 2020, 21, 1675-1681] that pristine graphene can efficiently catalyze chemical processes via jr-interactions and shape complementarity. Here we show that other two-dimensional materials with different electronic structures and chemical compositions (h-BN and graphane) can also catalyze chemical processes that proceed via planar transition state structures. These include the bowl-to-bowl inversions in corannulene and sumanene and the rotation about the C-C bond in substituted biphenyls. This catalytic activity is achieved through shape complementarity between planar nanomaterial and planar transition state structure, enabling disproportionate stabilization of the transition state structures over the nonplanar reactants and products. A DFT-based energy decomposition analysis shows that this catalytic activity is mainly driven by dispersion and electrostatic forces, which together outweigh the Pauli repulsion term. These findings enrich and expand the concept of catalysis by pristine 2D materials.
机译：催化剂和过渡状态结构之间的形状互补是化学催化的基石之一。同样，非共价相互作用在催化中发挥着重要作用。它已经在计算上预测，最近通过实验证实[Kroeger，A.A .;箍，J.F。 Karton，A. chemphyschem，2020,21,1675-1681，原始石墨烯可以通过JR相互作用和形状互补能力有效地催化化学过程。在这里，我们表明，具有不同电子结构和化学成分（H-BN和Graphane）的其他二维材料还可以催化通过平面过渡状态结构的化学过程。这些包括氨磺酸和苏烯中的碗上碗逆转，并绕过的联苯基C-C键旋转。该催化活性通过平面纳米材料和平面过渡状态结构之间的形状互补来实现，使得过渡状态结构在非平面反应物和产物上的稳定性稳定。基于DFT的能量分解分析表明，该催化活性主要由分散和静电力驱动，其中占据了Pauli排斥项。这些调查结果丰富并扩大了原始2D材料催化的概念。

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