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首页> 外文期刊>Applied Surface Science >P-doped carbon nanotube and Ge-doped boron nitride nanotube as a real catalysts for N2O + SiO reaction: DFT examination
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P-doped carbon nanotube and Ge-doped boron nitride nanotube as a real catalysts for N2O + SiO reaction: DFT examination

机译：P掺杂的碳纳米管和Ge掺杂的氮化硼纳米管作为N2O + SiO反应的真实催化剂：DFT检查

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摘要

The mechanisms of N2O reduction via SiO on surfaces of P-doped carbon nanotube (CNT) and Si-doped boron nitride nanotube (BNNT) by density functional theory were investigated. The P and Si adsorption energies on surfaces of CNT and BNNT were calculated to be -314.6 and -347.2 kcal/mol, respectively. The decomposition of CNT-P-N2O and BNNT-Ge-N2O and reduction of CNT-P-O* and BNNT-Ge-O* by SiO molecule were investigated. The BNNT-Ge-O* has lower activation energy and more negative Delta G(ad) rather than CNT-P-O* and therefore the process of BNNT-Ge-O* + SiO -> BNNT-Ge+SiO2 was spontaneous more than CNT-P-O* + SiO -> CNT-P+SiO2 from thermodynamic view point. Results show that activation energy for BNNT-Ge-O* + N2O. BNNT-Ge-O-2 + N-2 and CNT-P-O* + N2O -> CNT-P-O-2+N-2 reactions were 27.89 and 31.56 kcal/mol, respectively. The results show that P-doped CNT and Ge-doped BNNT can be observed as a real catalyst for the reduction of N2O. (C) 2017 Elsevier B.V. All rights reserved.
机译：通过密度泛函理论研究了P掺杂碳纳米管（CNT）和Si掺杂氮化硼纳米管（BNNT）表面SiO的N2O还原机理。 CNT和BNNT表面的P和Si吸附能经计算分别为-314.6和-347.2 kcal / mol。研究了SiO分子对CNT-P-N2O和BNNT-Ge-N2O的分解以及CNT-P-O *和BNNT-Ge-O *的还原。 BNNT-Ge-O *比CNT-PO *具有更低的活化能和更多的负Delta G（ad），因此BNNT-Ge-O * + SiO-> BNNT-Ge + SiO2的过程比CNT更自发从热力学观点来看-PO * + SiO-> CNT-P + SiO2。结果表明，活化能为BNNT-Ge-O * + N2O。 BNNT-Ge-O-2 + N-2和CNT-P-O * + N2O-> CNT-P-O-2 + N-2反应分别为27.89和31.56 kcal / mol。结果表明，P掺杂的CNT和Ge掺杂的BNNT可以作为还原N2O的真正催化剂。 （C）2017 Elsevier B.V.保留所有权利。

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