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Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-12-09 00:00:00 , DOI: 10.1021/acs.jpcc.6b09109 Kurt D. Fredrickson 1, 2 , Babak Anasori 3 , Zhi Wei Seh 4 , Yury Gogotsi 3 , Aleksandra Vojvodic 5
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-12-09 00:00:00 , DOI: 10.1021/acs.jpcc.6b09109 Kurt D. Fredrickson 1, 2 , Babak Anasori 3 , Zhi Wei Seh 4 , Yury Gogotsi 3 , Aleksandra Vojvodic 5
Affiliation
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Two-dimensional transition metal carbides and nitrides, also known as MXenes, represent an attractive class of materials for a multitude of electrochemical and other applications. While single sheets of MXenes have been widely studied theoretically, there have been much fewer studies on layered bulk MXenes, which are more representative of multi- or few-layer MXenes used in actual applications. Herein, we investigate the structural and electronic effects of water intercalation, multiple functional groups and applied potential on layered bulk Ti2C and Mo2C MXenes using density functional theory. The out-of plane lattice parameter, c, was found to vary significantly with the functional group, and is greatly increased upon intercalation of water. Experimental results confirm the change in lattice constant due to addition or removal of intercalated water. Under zero applied potential, both Ti2C and Mo2C were found to be functionalized by one monolayer of O; bare MXenes were never found to be stable, regardless of the applied potential. Applying a potential changed the adsorbate coverage, changing the systems from O covered to H covered at negative potentials and, in some cases, giving rise to a metal–insulator transition. Understanding of the effects of surface functionalization and water intercalation of MXenes provides a better insight of their use for catalytic and electronic applications.
中文翻译：
施加电势和水嵌入对Ti 2 C和Mo 2 C MXenes表面化学的影响
二维过渡金属碳化物和氮化物（也称为MXenes）代表了一类有吸引力的材料，可用于多种电化学和其他应用。尽管单片MXene在理论上得到了广泛的研究，但对分层本体MXene的研究却很少，这更代表了实际应用中使用的多层或多层MXene。本文中，我们使用密度泛函理论研究了层间本体Ti 2 C和Mo 2 C MXenes上的水插层，多个官能团和施加电势的结构和电子效应。平面外晶格参数c发现该官能团随官能团的不同而显着变化，并且在插入水后会大大增加。实验结果证实，由于添加或去除了插层水，晶格常数发生了变化。在零施加电势下，发现Ti 2 C和Mo 2 C都可以被一层O官能化。不管应用潜力如何，从未发现裸MXene是稳定的。施加电势会改变吸附物的覆盖范围，将系统在负电势下从O覆盖区变为H覆盖区，在某些情况下会引起金属-绝缘体的转变。了解MXenes的表面功能化和水嵌入的效果，可以更好地了解其在催化和电子应用中的用途。
更新日期：2016-12-09
中文翻译：
施加电势和水嵌入对Ti 2 C和Mo 2 C MXenes表面化学的影响
二维过渡金属碳化物和氮化物（也称为MXenes）代表了一类有吸引力的材料，可用于多种电化学和其他应用。尽管单片MXene在理论上得到了广泛的研究，但对分层本体MXene的研究却很少，这更代表了实际应用中使用的多层或多层MXene。本文中，我们使用密度泛函理论研究了层间本体Ti 2 C和Mo 2 C MXenes上的水插层，多个官能团和施加电势的结构和电子效应。平面外晶格参数c发现该官能团随官能团的不同而显着变化，并且在插入水后会大大增加。实验结果证实，由于添加或去除了插层水，晶格常数发生了变化。在零施加电势下，发现Ti 2 C和Mo 2 C都可以被一层O官能化。不管应用潜力如何，从未发现裸MXene是稳定的。施加电势会改变吸附物的覆盖范围，将系统在负电势下从O覆盖区变为H覆盖区，在某些情况下会引起金属-绝缘体的转变。了解MXenes的表面功能化和水嵌入的效果，可以更好地了解其在催化和电子应用中的用途。
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