Aqueous phase stability of multinary thiostannates

IF 3.4 3区地球科学 Q1 GEOCHEMISTRY & GEOPHYSICS

Applied Geochemistry Pub Date : 2025-07-28 DOI:10.1016/j.apgeochem.2025.106513

Giordano Montegrossi , Federica Meloni , Andrea Giaccherini , Alessandro Veneri , Matteo Ardit , Matteo Mannini , Francesco Di Benedetto

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引用次数: 0

Abstract

This research proposes a comprehensive study of the thermodynamic stability of the structurally similar Cu–Fe–Zn–Sn–S multinary sulfides, critical materials that are pivotal in advancing semiconductor technologies. In light of the scarcity of thermodynamic data in the extant literature concerning a relevant number of mineral phases, the missing data were estimated using a method based on the sum of molecular fragments. Consequently, a novel numerical extrapolation method derived from experimental thermochemical stability constants is integrated with the simulation capabilities of the PHREEQC software. This integration facilitates the meticulous charting (using the formalism of Pourbaix diagrams) of the stability domains of Cu–Fe–Zn–Sn–S multinary sulfides in aqueous environments. The present analysis addresses a critical knowledge gap regarding the aqueous stability of multinary sulfides, while introducing a robust theoretical framework for predicting their environmental and technological viability. This objective is accomplished by delineating the relative stability and precipitation boundaries of the studied phases, thereby providing invaluable insights for the development of these sustainable semiconducting materials. Consequently, this research makes two significant contributions. Firstly, it contributes to the theoretical understanding of multinary sulfide systems. Secondly, it establishes the foundation for their practical application in green technologies.

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多硫代锡酸盐的水相稳定性

本研究对结构相似的Cu-Fe-Zn-Sn-S多硫化物的热力学稳定性进行了全面研究，这些多硫化物是推进半导体技术的关键材料。鉴于现有文献中关于相关矿物相数量的热力学数据的稀缺性，使用基于分子片段和的方法估计了缺失的数据。因此，从实验热化学稳定性常数衍生的一种新的数值外推方法与PHREEQC软件的模拟能力相结合。这种集成有助于精确绘制（使用Pourbaix图的形式）Cu-Fe-Zn-Sn-S多元硫化物在水环境中的稳定域。目前的分析解决了关于多硫化物的水稳定性的关键知识差距，同时引入了预测其环境和技术可行性的强大理论框架。这一目标是通过描述所研究相的相对稳定性和沉淀边界来实现的，从而为这些可持续半导体材料的开发提供了宝贵的见解。因此，本研究有两个重要贡献。首先，它有助于从理论上认识多硫化物体系。其次，为其在绿色技术中的实际应用奠定了基础。

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来源期刊

Applied Geochemistry 地学-地球化学与地球物理

CiteScore

6.10

自引率

8.80%

发文量

272

审稿时长

65 days

期刊介绍： Applied Geochemistry is an international journal devoted to publication of original research papers, rapid research communications and selected review papers in geochemistry and urban geochemistry which have some practical application to an aspect of human endeavour, such as the preservation of the environment, health, waste disposal and the search for resources. Papers on applications of inorganic, organic and isotope geochemistry and geochemical processes are therefore welcome provided they meet the main criterion. Spatial and temporal monitoring case studies are only of interest to our international readership if they present new ideas of broad application. Topics covered include: (1) Environmental geochemistry (including natural and anthropogenic aspects, and protection and remediation strategies); (2) Hydrogeochemistry (surface and groundwater); (3) Medical (urban) geochemistry; (4) The search for energy resources (in particular unconventional oil and gas or emerging metal resources); (5) Energy exploitation (in particular geothermal energy and CCS); (6) Upgrading of energy and mineral resources where there is a direct geochemical application; and (7) Waste disposal, including nuclear waste disposal.