Understanding of Electrochemical Mechanisms for CO₂ Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes)

Abstract

Two-dimensional (2D) transition-metal (groups IV, V, VI) carbides (MXenes) with formulas MC have been investigated as CO conversion catalysts with well-resolved density functional theory calculations. While MXenes from the group IV to VI series have demonstrated an active behavior for the capture of CO, the CrC and MoC MXenes exhibit the most promising CO to CH selective conversion capabilities. Our results predicted the formation of OCHO and HOCO radical species in the early hydrogenation steps through spontaneous reactions. This provides atomic level insights into the computer-aided screening for high-performance catalysts and the understanding of electrochemical mechanisms for CO reduction to energy-rich hydrocarbon fuels, which is of fundamental significance to elucidate the elementary steps for CO fixation.

2D Early Transition Metal Carbides (MXenes) for Catalysis

“…2D nanomaterials are considered encouraging candidates for electrocatalysis owing to their tunable surface structures, unique electronic states, and programmable mechanical properties . As an emerging member in the family of 2D materials, MXenes have been studied for CRR by computer‐aided screening . The low‐coordinated metals on the surface of MXenes (three‐coordinated terminal metals) were considered to be the active sites toward CO 2 chemisorption.…”

White Photoluminescent Ti3C2 MXene Quantum Dots with Two‐Photon Fluorescence

“…The outstanding properties of MXenes distinguish them from traditional 2D materials and make them promising candidates for energy storage and environmental applications, such as supercapacitors, lithium-ion batteries, and pollution treatment. [17][18][19][20][21][22][23][24][25][26][27][28][29][30] The recent decomposition of 2D nanosheets into 0D nanodots has been used to develop materials for photocatalysis, sensors, and energy conversion owing to the unique confinement effect of 0D structures. [17][18][19][20][21][22][23][24][25][26][27][28][29][30] The recent decomposition of 2D nanosheets into 0D nanodots has been used to develop materials for photocatalysis, sensors, and energy conversion owing to the unique confinement effect of 0D structures.…”

Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study

“…The reactions of hydrocarbons on transition metals are among the most important industrial catalytic processes [21][22][23][24][25][26]. The interaction of transition metals with unsaturated hydrocarbons has, therefore, received significant attention [21,22,[27][28][29][30].…”

“…The interaction of transition metals with unsaturated hydrocarbons has, therefore, received significant attention [21,22,[27][28][29][30]. Adsorption of a small molecule or atom may modify the electronic and magnetic properties and stability of transition metal clusters.…”