Investigation of Electrocatalytic CO 2 Reduction on MXene Materials via First-Principles Simulations

作者：Colton J. Lund, Jiayi Xu, Cong Liu · 发表于：The Journal of Physical Chemistry C · 年份：2025 · DOI：10.1021/acs.jpcc.5c03901 · 被引用次数：4 · 研究领域：MXene and MAX Phase Materials、Ammonia Synthesis and Nitrogen Reduction、Advanced Photocatalysis Techniques

Computational studies of CO 2 reduction to yield various products were carried out on the basal plane and edges of different MXene materials. The impact of vacancies upon Mo 2 TiC 2 T x, W 2 TiC 2 T x, and Ti 3 C 2 T x (T x = O and OH) was also examined for both edge and basal sites. Initial calibrations were carried out to generate surfaces with optimal oxide/hydroxide ratios and proper termination sites upon which various vacancy sites were explored to ensure an accurate model of the surfaces’ resting states. From this work, Mo 2 TiC 2 O was determined to exhibit the lowest theoretical overpotential for methane as determined by volcano plot analyses. At a large enough vacancy concentration, the CO 2 reduction reaction (CO 2 RR) is predicted to outcompete the hydrogen evolution reaction (HER) as the predominant reaction on the surface. When examining the edge of Mo 2 TiC 2 O, stronger CO 2 binding was exhibited to such an extent that the reaction was predicted to terminate after the generation of formate on the edge.