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首页> 外文期刊>Journal of Materials Chemistry, A. Materials for energy and sustainability >Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts
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Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts

机译：单金属原子由2D内衬底灵活调节，用于CO 2还原电催化剂

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摘要

The CO2 electroreduction reaction (CRR) is impeded by the low selectivity and high limiting potential of catalysts. Embedding single metal catalysts (SMCs) in a two-dimensional substrate is a promising strategy to address these issues. Herein, we design a novel type of SMC based on two-dimensional InSe and transition metal atoms (M@2DInSe) using density functional theory calculations. Different from the known SMCs on graphene, TiC, and TiN, the adsorption energies of *CO and *COOH intermediates on most of the M@2DInSe systems obey the linear relationship established on transition metals, with the results on few candidates deviating from the relationship significantly. Besides, the adsorption energy values of *CO/*COOH on M@2DInSe systems are closer to the values on Cu(111), compared to their bulk counterparts. These characters originate from the hybridization between InSe and d-/s-bands of metal atoms. These properties allow us to quickly screen the catalytic reactivity of M@2DInSe and thus can accelerate the selection of the optimal candidates for CO, HCOOH, H-2, and CH4 production. Our results provide a reasonable material design scheme for further theoretical research and propose promising candidates with high activity and selectivity for experimental work.
机译：CO 2电荷反应（CRR）受催化剂的低选择性和高限制电位阻抗。在二维衬底中嵌入单一金属催化剂（SMC）是解决这些问题的有希望的策略。在此，我们使用密度泛函理论计算基于二维内部的内部内部和过渡金属原子（M @ 2dinse）设计一种新型SMC。与石墨烯，TIC和锡的已知SMC不同，* CO和* COOH中间体的吸附能量在大部分M @ 2dinse系统中遵守过渡金属的线性关系，结果少数候选人偏离了这种关系显着地。此外，与散装对应物相比，M @ 2dinse系统上的* CO / * COOH的吸附能量值更接近Cu（111）的值。这些字符源于金属原子的内侧和D- / s波之间的杂交。这些性质允许我们快速筛选M @ 2DinSE的催化反应性，因此可以加速CO，HCOOH，H-2和CH4生产的最佳候选物的选择。我们的结果为进一步的理论研究提供了合理的材料设计方案，并提出了具有高活动和实验工作的选择性的承诺候选人。

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