Predicting the Electrochemical Synthesis of 2D Materials from First Principles
Predicting the Electrochemical Synthesis of 2D Materials from First Principles
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DOI：
10.1021/acs.jpcc.8b10802
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发表时间：
2019-02-07
影响因子：
3.7
通讯作者：
Hennig, Richard G.
中科院分区：
文献类型：
--
作者：
Ashton, Michael;Trometer, Nicole;Hennig, Richard G.
我们表明，Pourbaix图相结合的第一性原理和列表的实验数据可以确定在溶液中合成亚稳相所需的电化学条件。作为一个例子，我们研究了二维过渡金属碳化物和氮化物（M（2）Xenes）从他们的M（2）AX相前体的合成，并观察到预测的合成条件和现有的M（2）Xenes之间的良好协议。此外，我们规定的合成条件，以提高某些M（2）Xenes的产率，甚至可能使新的M（2）Xenes的合成。我们的研究结果表明，氮化物M（2）Xenes的一般稳定性并没有显着不同，从他们的碳化物对应物，但大多数实验上可用的前体是更难以蚀刻最初，因为他们更惰性的A元素。
We show that Pourbaix diagrams generated by combining first principles and tabulated experimental data can determine the electrochemical conditions needed to synthesize metastable phases in solution. As an example, we investigate the synthesis of two-dimensional transition-metal carbides and nitrides (M(2)Xenes) from their M(2)AX phase precursors and observe good agreement between the predicted synthesis conditions and those used for existing M(2)Xenes. In addition, we prescribe synthesis conditions to increase the yields of certain M(2)Xenes and possibly even enable the synthesis of new M(2)Xenes. Our results show that the general stability of nitride M(2)Xenes is not dramatically different from their carbide counterparts, but that most of their experimentally available precursors are more difficult to etch initially because of their more inert A elements.