支持的催化活性液体金属溶液 (SCALMS) 用于脱-金属间阶段和液体合金,通过对分布函数分析和密度函数理论进行研究
Felix Egger1, Andreas Mölkner2, Julien Steffen2
1Institut für Kristallographie, RWTH Aachen University, Jägerstraße 17-19, 52066, Aachen, Germany.
支持的催化活性液态金属溶液 (SCALMS) 材料在催化过程中转化为液态合金. - (GaPt) 纳米粒子转化为一个无序的GaPt2合金相,在反应条件下显示稳定性.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 纳米技术 纳米技术
背景情况:
- 支持的催化活性液体金属溶液 (SCALMS) 概念使用在反应条件下变为液体的合金.
- 这种方法使催化纳米粒子的动态重组成为可能.
研究的目的:
- 研究- (GaPt) SCALMS在预热,脱和冷却过程中的组成和结构演变.
- 在催化条件下了解GaPt纳米粒子的相变换和稳定性.
主要方法:
- 利用X射线衍射 (XRD) 来分析对分布函数 (PDF).
- 用密度函数理论 (DFT) 和机器学习力场 (ML-FF) 来进行模拟.
- 在催化之前,在高温反应 (823 K) 期间和冷却后分析的材料.
主要成果:
- 预热导致Ga相氧化为无形β-Ga2O3,在激活过程中被移除.
- 在催化之前,面中心立方体 (fcc) (Pt) 纳米颗粒被证实.
- 在催化后,Pt纳米颗粒转化为结构上无序的- (GaPt2) 合金相.
- 模拟表明GaPt2通过Ga的插入到与液体Ga的接口处的Pt晶体结构中形成GaPt2.
结论:
- 在脱过程中,GaPt SCALMS从Pt纳米颗粒经历了显著的相位转化为无序的GaPt2合金.
- fcc-Pt 和 GaPt2 阶段在高温 (高达 800 K) 上都表现出稳定性,前提是周围液体中具有足够的 Pt 度.
- 这项研究阐明了SCALMS的动态行为,这对于设计先进的催化材料至关重要.
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