水溶液
公制(单位)
Pourbaix图
化学稳定性
热力学
相图
动能
理论(学习稳定性)
相(物质)
材料科学
化学
电化学
计算机科学
物理化学
物理
有机化学
量子力学
运营管理
电极
机器学习
经济
作者
Zheren Wang,Yan Sun,Kevin Cruse,Yan Zeng,Yuxing Fei,Zexuan Liu,Junyi Shangguan,Young‐Woon Byeon,KyuJung Jun,Tanjin He,Wenhao Sun,Gerbrand Ceder
标识
DOI:10.1038/s44160-023-00479-0
摘要
Abstract Phase diagrams offer substantial predictive power for materials synthesis by identifying the stability regions of target phases. However, thermodynamic phase diagrams do not offer explicit information regarding the kinetic competitiveness of undesired by-product phases. Here we propose a quantitative and computable thermodynamic metric to identify synthesis conditions under which the propensity to form kinetically competing by-products is minimized. We hypothesize that thermodynamic competition is minimized when the difference in free energy between a target phase and the minimal energy of all other competing phases is maximized. We validate this hypothesis for aqueous materials synthesis through two empirical approaches: first, by analysing 331 aqueous synthesis recipes text-mined from the literature; and second, by systematic experimental synthesis of LiIn(IO 3 ) 4 and LiFePO 4 across a wide range of aqueous electrochemical conditions. Our results show that even for synthesis conditions that are within the stability region of a thermodynamic Pourbaix diagram, phase-pure synthesis occurs only when thermodynamic competition with undesired phases is minimized.
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