Lowest-energy growth of borophene on Al(111) surface

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-05-20 DOI:10.1016/j.cplett.2025.142166

Liying Hou , Liheng Chen , Yang Song , Jinghua Guo , Gang Chen

引用次数: 0

Abstract

Using first-principles calculations, we have studied the structural growth of boron clusters on pristine Al(111) and the adsorption of boron on a honeycomb structure supported on Al(111), leading to a new borophene phase. B_n (n = 7, 10, 14, 33, 43, and 65) are found to be magic clusters grown on Al(111). The boron sheet supported on Al(111) helps anchor Au₄ magic cluster, which can activate Langmuir-Hinshelwood and Eley-Rideal oxidation processes for CO oxidization with ∼0.46 eV barrier. Surprisingly, in CO-rich condition, Au₄ can make CO molecules self-promoted to react with gas phase ³Σ_g^ˉ triplet O₂ with activation energy of 0.37 eV.

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硼罗芬在Al（111）表面的最低能生长

利用第一性原理计算，我们研究了原始Al（111）上硼团簇的结构生长，以及Al（111）上支撑的蜂窝状结构对硼的吸附，从而形成新的硼罗芬相。Bn （n = 7、10、14、33、43和65）被发现是生长在Al（111）上的神奇簇。支撑在Al（111）上的硼片有助于锚定Au4神奇团簇，可以激活Langmuir-Hinshelwood和Eley-Rideal氧化过程，以~ 0.46 eV的势垒氧化CO。令人惊讶的是，在CO-rich的条件下，Au4可以使CO分子自促进与气相3Σg +三态O2反应，活化能为0.37 eV。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.