Abstract

The Cr–carbon nanotubes and Cr–boron nitride nanotubesas novel catalysts were used to find out the details of mechanisms of CN oxidation. The oxidation of CN molecule can process via Cr–CNT and Cr–BNNT catalysts through the Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms. The CN molecule joins to Cr atom and Cr–surface–\({\text{O}}_{2}^{*}\) and Cr–surface–O* are created as important intermediate structures with low barrier energies. The cis-Cr–surface–OCNO* complex according to ER mechanisms more stable than four-elements–ring complex in LH mechanism, approximately 0.09 and 0.11 eV, respectively. In LH pathway, total activity was bounded by irretrievable adsorption of OCN molecules in Cr atom of Cr–CNT and Cr–BNNT. In ER pathway, two OCN molecules are released at normal temperature. The catalytic capabilities of Cr–CNT and Cr–BNNT to oxidation of CN molecule were demonstrated in this study.

中文翻译：

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DFT研究掺杂铬的纳米管（Cr–CNT（8，0）和Cr–BNNT（8，0））表面的CN氧化（CN +½O2→OCN）

摘要

Cr-碳纳米管和Cr-氮化硼纳米管作为新型催化剂被用于发现CN氧化机理的细节。CN分子的氧化可通过Cr–CNT和Cr–BNNT催化剂通过Langmuir–Hinshelwood（LH）和Eley–Rideal（ER）机理进行处理。CN分子与Cr原子相连，并且Cr-表面-O（{{text {O}} _ {2} ^ {*} \）和Cr-表面-O *被创建为具有低势垒能的重要中间结构。该顺根据ER机理，-Cr-表面-OCNO *配合物比LH机理中的四元素-环配合物更稳定，分别约为0.09和0.11 eV。在LH途径中，总活性受到OCN分子在Cr–CNT和Cr–BNNT的Cr原子中不可恢复的吸附的限制。在ER途径中，两个OCN分子在常温下释放。这项研究证明了Cr–CNT和Cr–BNNT对CN分子氧化的催化能力。