氮化硼纳米管约束精选的铂族金属（PGM=Pd 和 Pt）单原子催化剂，用于高效氧化 CO：禁锢效应的理论启示

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-14 DOI:10.1016/j.cplett.2024.141637

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引用次数: 0

摘要

尽管铂族金属已被广泛应用于催化转换器，但高成本和反应温度阻碍了它们的应用。受单原子催化剂和禁锢效应的启发，我们系统地研究了禁锢在具有空位缺陷的氮化硼纳米管上的精选铂族金属在 CO 氧化中的应用。对于 PGM-BNNT 催化剂，CO 氧化会在 Eley-Rideal 和 Langmuir-Hinshelwood 途径中竞争性地进行。在 N 空位的情况下，Pd/Pt-BNNT(6,6) 需要 0.33 和 0.28 eV 才能通过 LH 机制克服反应障碍。与外表面相比，BNNT 的内部将提供更有利的纳米融合环境，吸附气体和电子转移更活跃。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Boron nitride nanotube confining selected platinum group metal (PGM=Pd and Pt) single atoms catalysts for efficient CO oxidation: Theoretical insight into confinement effect

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Boron nitride nanotube confining selected platinum group metal (PGM=Pd and Pt) single atoms catalysts for efficient CO oxidation: Theoretical insight into confinement effect

Despite platinum group metal have been widely used in catalytic converters, high cost and reaction temperature hindered their application. Inspired by the single-atom catalysts and confinement effect, selected PGM confined on the boron nitride nanotube with vacancy defects for CO oxidation have been systematically investigated. For PGM–BNNT catalysts, CO oxidation would proceed competitively in Eley–Rideal and Langmuir–Hinshelwood pathways. With N vacancy, Pd/Pt-BNNT(6,6) needs 0.33 and 0.28 eV to overcome the reaction barriers through the LH mechanism. The internal of BNNT will provide a more favorable nano-confinement environment than exterior surface, with the more activated adsorbed gases and electron transfer.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.