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Mechanistic insights for electrochemical reduction of CO2 into hydrocarbon fuels over O-terminated MXenes

机译：将CO2电化学减少到O端MXENES上的碳氢化合物燃料中的机械洞察力

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摘要

Two-dimensional (2D) transition metal carbides/nitrides (MXenes) have attracted intensive attention for the electrochemical reduction of CO2 into renewable fuels and chemical feedstock. Although encouraging progress has been made so far, many advances are still needed to understand and clarify the CO2RR mechanism over functionalized MXenes. In this regard, we present the promising selective conversion capabilities of group IV (Ti2X and Zr2X; X = C, N or B) MXenes with O-termination for catalyzing the carbon dioxide reduction reaction (CO2RR) to methane (CH4). The unique CO2RR behavior observed on O-terminated MXenes is mainly due to the choice of *HCOOH pathway, where the majority of electrocatalytic CO2 reductions prefer the ubiquitous *CO intermediates. The proposed reliable scaling relationships demonstrate better coordination between the reaction intermediates and binding energies of *COOH/*HCOOH, thereby indicating its importance as a key descriptor to assess the catalytic performance of O-terminated MXenes. The catalytic selectivity for the CO2RR is higher than HER, indicating that the selectivity between them is crucial and depends on the efficiency of the catalyst. Our theoretical findings provide useful insight and opportunities to develop advanced MXene based catalysts for electrochemical CO2 reduction into valuable chemicals and fuels.
机译：二维（2D）过渡金属碳化物/硝酸盐（MXENES）吸引了对CO2的电化学还原为可再生燃料和化学原料的密集关注。尽管到目前为止取得了令人鼓舞的进展，但仍需要许多进步来理解和阐明功能化MXENES的CO2RR机制。在这方面，我们介绍了IV组（Ti2x和Zr2x; X = C，N或B）的有希望的选择性转化能力，并具有O-终端，用于催化二氧化碳还原反应（CO2RR）为甲烷（CH4）。在O端的MXENES上观察到的独特的CO2RR行为主要是由于选择 *HCOOH途径，其中大多数电催化CO2还原偏爱无处不在 *CO中间体。所提出的可靠缩放关系表明， *cooh/ *hcooh的反应中间体和结合能之间的更好协调性，从而表明其作为评估O-终止MXENES催化性能的关键描述。 CO2RR的催化选择性高于她，表明它们之间的选择性至关重要，并且取决于催化剂的效率。我们的理论发现提供了有用的见识和机会，可以开发基于MXENE的高级催化剂，以将电化学CO2还原为有价值的化学物质和燃料。

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