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A DFT investigation of performance of metal-doped nanotubes as acceptable catalysts to SiO oxidation
Bulletin of Materials Science ( IF 1.9 ) Pub Date : 2020-05-20 , DOI: 10.1007/s12034-020-02099-2
Wei Gao , Li Yan , Yingfang Li , Meysam Najafi

The Fe-doped nanotubes can be considered as novel catalysts to SiO oxidation. The information of SiO oxidation on nano-catalysts is not clear. In this study, the SiO oxidation on Fe-carbon nanotube (CNT) and Fe-boron nitride nanotube (BNNT) is examined through Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) paths. The SiO joins in the Fe atom of Fe-surface- $$\hbox {O}_{\mathrm {2}}$$ O 2 * and Fe-surface-O* to create important structures with minor barrier energy. Cis-Fe-surface-OSiOO* in the ER is more stable than structures in LH pathway. In the LH and ER mechanisms the one and two $$\hbox {SiO}_{\mathrm {2}}$$ SiO 2 are released at normal temperature, respectively. The abilities of Fe-CNT and Fe-BNNT to oxidation of SiO is investigated, and Fe-CNT and Fe-BNNT as novel metal-doped catalysts are proposed.

中文翻译:

作为可接受的 SiO 氧化催化剂的金属掺杂纳米管性能的 DFT 研究

Fe掺杂的纳米管可以被认为是SiO氧化的新型催化剂。纳米催化剂上SiO氧化的信息尚不清楚。在这项研究中,通过 Langmuir-Hinshelwood (LH) 和 Eley-Rideal (ER) 路径检查了 Fe-碳纳米管 (CNT) 和 Fe-氮化硼纳米管 (BNNT) 上的 SiO 氧化。SiO 与 Fe-surface-$$\hbox {O}_{\mathrm {2}}$$ O 2 * 和 Fe-surface-O* 的 Fe 原子结合,形成具有较小势垒能的重要结构。ER 中的 Cis-Fe-surface-OSiOO* 比 LH 通路中的结构更稳定。在 LH 和 ER 机制中,分别在常温下释放一个和两个 $$\hbox {SiO}_{\mathrm {2}}$$ SiO 2 。研究了 Fe-CNT 和 Fe-BNNT 氧化 SiO 的能力,并提出了 Fe-CNT 和 Fe-BNNT 作为新型金属掺杂催化剂。
更新日期:2020-05-20
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