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在Schreibersite (Fe2NiP) 表面对水腐蚀过程的计算研究:从化物到酸盐

Stefano Pantaleone^1,2, Marta Corno¹, Albert Rimola³

¹Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Università degli Studi di Torino, via P. Giuria 7,, I-10125 Torino, Italy.

ACS earth & space chemistry

|October 25, 2023

概括

(P) 的前生物起源可能源于石矿物与水发生反应. DFT模拟显示,施里伯石矿物表面腐蚀,形成反应性酸盐和酸盐化合物,这些化合物对早期生命至关重要.

科学领域:

* 天体化学和地球化学
* 生命的起源研究生命的起源.
* 计算化学计算机化学

背景情况:

* (P) 是生命的重要生物元素.
*由于在阿帕矿物中溶解度较低,的益生菌可用性受到争议.
* 在阿尔凯时代通过石的外源传递是一个主要的假设,引入了像 schreibersite 这样的反应性化物矿物.

研究的目的:

*使用计算方法研究石墨矿物表面的水腐蚀.
* 了解与生命起源相关的反应性化合物的形成途径.
* 为了阐明不同Schreibersite晶体面的表面特异反应性.

主要方法:

*使用周期密度函数理论 (DFT) 模拟.
* 在 schreibersite (110) 和 (001) 表面上分析水吸附和解离.
*模拟振动光谱以确定反应产物.

主要成果:

*水在稳定的 (110) 表面上分子吸附,但在不太稳定的 (001) 表面上解离.
* (001) 表面的腐蚀涉及Fe和Ni原子的初始反应,其次是.
*的酸盐和酸盐形式在分别吸附三和四个水分子时产生.
*模拟的振动光谱证实了在2423cm-1处具有P-H键的酸盐部分的存在.

结论:

* Schreibersite矿物表面对水表现出明显的反应性,促进化合物形成.
* DFT模拟支持石为 prebiot 化学提供反应性前体的假设.
* 酸盐和酸盐物种的形成来自于斯克里伯石腐蚀是一种可信的途径,用于预微生物的可用性.

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