用于优化催化化的双金属合金纳米颗粒上的吸附剂结合的可调性
1Department of Chemistry, KHU-KIST Department of Converging Science and Technology, Research Institute for Basic Sciences, Kyung Hee University , Seoul, South Korea.
Journal of the American Chemical Society
|April 8, 2017
概括
金 (PtAu) 和金 (PdAu) 纳米颗粒显示出化醇的不同催化活性趋势. 这种与结强度相关的差异影响了使用密度函数理论预测双金属纳米粒子性能.
科学领域:
- 纳米粒子催化
- 材料科学
- 计算化学
背景情况:
- 双金属纳米粒子具有可调节的催化性能.
- 嵌入式纳米粒子 (DENPs) 提供了对尺寸和组成的精确控制.
- 了解合金纳米粒子的结构-活性关系对于催化剂设计至关重要.
研究的目的:
- 调查PtAu和PdAu DENPs的催化活性趋势,用于化醇.
- 阐明PtAu和PdAu系统之间不同催化行为的根本原因.
- 评估密度函数理论 (DFT) 对双金属纳米粒子催化物的预测能力.
主要方法:
- 具有不同组成的~1.6 nm PtAu 和 PdAu DENP 的合成.
- 在化醇中对催化活性进行实验评估.
- 使用DFT进行理论计算,研究表面特性和结合.
主要成果:
- 随着Pt含量的增加,PtAu DENPs的催化活性呈现线性增加.
- PdAu DENPs在Pd含量约为60%时显示出最大的活性.
- 由于合金表面的结强度的差异,导致了对比的活性趋势.
结论:
- PtAu和PdAu DENPs的催化性能取决于组成,并且是不同的.
- 结合强度是控制观察到的催化趋势的一个关键因素.
- DFT计算可以有效预测双金属合金纳米粒子的催化行为.
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