Advances in simulating dilute alloy nanoparticles for catalysis

IF 5.8 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Nanoscale Pub Date : 2024-12-02 DOI:10.1039/D4NR03761H
John N. El Berch, Maya Salem and Giannis Mpourmpakis
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引用次数: 0

Abstract

Dilute alloy (DA) catalysts, including single-atom alloys (SAAs), which are comprised of trace amounts of an active promoter metal dispersed on the surface of a selective host metal, offer exceptional activity and selectivity while utilizing precious metals more efficiently. Although most SAA and DA applications have focused on partial hydrogenation and oxidation reactions, their use has steadily expanded into more complex thermo-, photo-, and electro-catalytic processes. This progress has been largely driven by mechanistic insights derived from computational chemistry and is expected to accelerate with the advancement of artificial intelligence. This minireview discusses novel advances in simulating SAAs and DAs for catalysis applications, including ab initio calculations, multiscale modeling, and machine learning. Emphasis is placed on the impact of reaction conditions, promoter ensembles, and nanoparticle morphology on the stability and catalytic performance of SAAs and DAs. Finally, a perspective is offered on potential future directions of SAA and DA simulations and their extension to other systems with distinct, well-defined active sites.

Abstract Image

稀合金纳米颗粒催化模拟研究进展
稀合金(DA)催化剂,包括单原子合金(SAAs),由分散在选择性宿主金属表面的微量活性促进剂金属组成,具有优异的活性和选择性,同时更有效地利用贵金属。虽然大多数SAA和DA的应用主要集中在部分氢化和氧化反应上,但它们的应用已经稳步扩展到更复杂的热、光和电催化过程中。这一进展在很大程度上是由来自计算化学的机械见解推动的,并有望随着人工智能的进步而加速。这篇小型综述讨论了催化应用中模拟SAAs和DAs的新进展,包括从头计算、多尺度建模和机器学习。重点放在反应条件,促进剂组合和纳米颗粒形态对SAAs和DAs的稳定性和催化性能的影响。最后,展望了SAA和DA模拟的潜在未来方向,并将其扩展到具有明确活性位点的其他系统。
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来源期刊
Nanoscale
Nanoscale CHEMISTRY, MULTIDISCIPLINARY-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
12.10
自引率
3.00%
发文量
1628
审稿时长
1.6 months
期刊介绍: Nanoscale is a high-impact international journal, publishing high-quality research across nanoscience and nanotechnology. Nanoscale publishes a full mix of research articles on experimental and theoretical work, including reviews, communications, and full papers.Highly interdisciplinary, this journal appeals to scientists, researchers and professionals interested in nanoscience and nanotechnology, quantum materials and quantum technology, including the areas of physics, chemistry, biology, medicine, materials, energy/environment, information technology, detection science, healthcare and drug discovery, and electronics.
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