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取决于大小的Ab Initio原子热力学从集群到散装:应用到纳米颗粒的水化

Miguel Recio-Poo¹, Ángel Morales-García¹, Francesc Illas¹

¹Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain.

The journal of physical chemistry letters

|August 6, 2024

概括

纳米粒子的初始原子热力学 (AIAT) 需要考虑对吉布斯自由能量的振动贡献. 在纳米系统中忽视这些效应会导致对纳米粒子相互作用的不准确预测.

科学领域:

计算材料科学计算材料科学
纳米规模的热力学.
表面化学表面化学

背景情况:

最初的原子热力学 (AIAT) 被广泛用于预测表面气体相互作用.
AIAT通常假定固体振动对吉布斯自由能量的贡献会取消.
这种假设对于纳米系统的有效性仍然不确定.

研究的目的:

调查振动对纳米粒子水的吉布斯自由能量贡献的意义.
为水合纳米粒子开发一个尺寸依赖的热力学模型.
为了比较AIAT与纳米系统的振动贡献和没有振动贡献.

主要方法:

对纳米粒子 (NP) 的基布斯自由化能量 (ΔG(T,p)) 计算的振动贡献.
开发了一个适用于任意NP大小和水化水平的模型.
构建了以大小为依赖的 ΔG(T,p) 阶段图.

主要成果:

在AIATnano (包括振动效应) 和标准AIAT之间观察到显著的定性和定量差异.
这些差异在较大的系统中减少,验证了散装材料的标准AIAT假设.
取决于大小的相位图揭示了对NP环境相互作用的关键见解.

结论:

对于纳米级系统的准确热力学预测,对吉布斯自由能量的振动贡献至关重要.
开发的AIATnano方法为研究纳米粒子行为提供了更可靠的框架.
这项工作对催化纳米粒子,生物合物和环境污染物有影响.

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