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Exploring MXenes as Cathodes for Non‐Aqueous Lithium–Oxygen Batteries: Design Rules for Selectively Nucleating Li2O2
ChemSusChem ( IF 7.5 ) Pub Date : 2018-06-19 , DOI: 10.1002/cssc.201801224 Andrew Lee 1 , Dilip Krishnamurthy 2 , Venkatasubramanian Viswanathan 1, 2
ChemSusChem ( IF 7.5 ) Pub Date : 2018-06-19 , DOI: 10.1002/cssc.201801224 Andrew Lee 1 , Dilip Krishnamurthy 2 , Venkatasubramanian Viswanathan 1, 2
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The potential of MXenes, an emerging class of layered materials, is investigated as cathode materials for rechargeable Li–O2 battery chemistry, exploring MXenes from the primary standpoint of the key challenge of rechargeability, which translates to selectivity towards lithium peroxide, the primary discharge product. This study captures the effects of three primary electronic‐structure‐tuning variables: The termination group and its coverage of the surface as well as the transition metal. The trends are rationalized with regard to the thermodynamic nucleation overpotential, determined through the computed free energy of the adsorbed intermediate 
. Design rules for identifying MXene cathode materials are developed based on discharge product selectivity and stability against potential decomposition products. Of all investigated MXenes, analysis suggests that Ni4N3(OH)2 exhibits the lowest nucleation overpotential and identifies mixed‐transition‐metal MXenes as a promising exploration direction.
中文翻译：
探索将MXenes用作非水锂氧电池的阴极：选择性成核Li2O2的设计规则
MXenes（一种新兴的层状材料）的潜力已被研究用作可充电Li–O 2电池化学的正极材料，从可充电性这一关键挑战的主要观点出发探索了MXenes，这转化为对过氧化锂（一次放电）的选择性产品。这项研究捕获了三个主要的电子结构调整变量的影响：终止基团及其对表面以及过渡金属的覆盖率。关于热力学成核超电势的趋势是合理的，该势能是通过计算出的吸附中间体的自由能确定的
。根据放电产物的选择性和对潜在分解产物的稳定性，开发了用于识别MXene阴极材料的设计规则。在所有调查的MXene中，分析表明Ni 4 N 3（OH）2表现出最低的成核超电势，并将混合过渡金属MXene确定为有前途的勘探方向。
更新日期：2018-06-19
. Design rules for identifying MXene cathode materials are developed based on discharge product selectivity and stability against potential decomposition products. Of all investigated MXenes, analysis suggests that Ni4N3(OH)2 exhibits the lowest nucleation overpotential and identifies mixed‐transition‐metal MXenes as a promising exploration direction.
中文翻译：
探索将MXenes用作非水锂氧电池的阴极：选择性成核Li2O2的设计规则
MXenes（一种新兴的层状材料）的潜力已被研究用作可充电Li–O 2电池化学的正极材料，从可充电性这一关键挑战的主要观点出发探索了MXenes，这转化为对过氧化锂（一次放电）的选择性产品。这项研究捕获了三个主要的电子结构调整变量的影响：终止基团及其对表面以及过渡金属的覆盖率。关于热力学成核超电势的趋势是合理的，该势能是通过计算出的吸附中间体的自由能确定的
。根据放电产物的选择性和对潜在分解产物的稳定性，开发了用于识别MXene阴极材料的设计规则。在所有调查的MXene中，分析表明Ni 4 N 3（OH）2表现出最低的成核超电势，并将混合过渡金属MXene确定为有前途的勘探方向。
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