Spillover Dynamics in Heterogeneous Catalysis on Singe-Atom Alloys: A Theoretical Perspective

IF 16.8 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Sutao Lin, Rui Xiong, Jun Chen, Sen Lin
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引用次数: 0

Abstract

Recent advances in single-atom alloy (SAA) catalysts provide a unique platform for understanding spillover, due to the well-defined nature of the active site for dissociative chemisorption. In particular, the use of spilled adsorbates following molecular dissociation on the host metal surface facilitates the generation of high-value chemicals in subsequent catalytic reactions. Nevertheless, the factors that control the spillover process remain to be fully elucidated. This perspective discusses recent theoretical advances in the spillover dynamics on SAAs, with a particular focus on the dissociation and spillover processes of H2 and CH4. It provides valuable insights into how various factors, such as energy transfer, nuclear quantum effects, gas-adsorbate interactions, and adsorbate size, impact the diffusion behavior of hydrogen and methyl species on SAA surfaces. The article concludes with a discussion of future prospects. This perspective underscores the significance of spillover dynamics in heterogeneous catalysis, with important implications for improving catalytic performance.

Abstract Image

单原子合金非均相催化的溢出动力学:一个理论视角
由于解离化学吸附活性位点的明确性质,单原子合金(SAA)催化剂的最新进展为理解溢出提供了一个独特的平台。特别是,在宿主金属表面分子解离后使用溢出的吸附剂,有利于在随后的催化反应中产生高价值化学品。然而,控制溢出过程的因素仍有待充分阐明。这一观点讨论了SAAs溢出动力学的最新理论进展,特别关注H2和CH4的解离和溢出过程。它提供了有价值的见解,如何各种因素,如能量转移,核量子效应,气体吸附物相互作用,以及吸附物的大小,影响氢和甲基在SAA表面的扩散行为。文章最后对未来的展望进行了讨论。这一观点强调了外溢动力学在多相催化中的重要性,对提高催化性能具有重要意义。
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来源期刊
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY
CiteScore
28.90
自引率
1.80%
发文量
52
审稿时长
6-12 weeks
期刊介绍: Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.
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