MXenes公司
离解(化学)
碳化物
催化作用
密度泛函理论
氮化物
吸附
过渡金属
化学物理
材料科学
水的自电离
金属
碳化钛
化学
化学工程
物理化学
计算化学
无机化学
纳米技术
有机化学
冶金
图层(电子)
工程类
作者
José D. Gouveia,Ángel Morales‐García,Francesc Illas,Francesc Illas,José R. B. Gomes
标识
DOI:10.1016/j.apcatb.2019.118191
摘要
Two-dimensional few-layered transition-metal nitrides and carbides, called MXenes, have attracted a great interest given their large surface areas and their unique physicochemical properties. Motivated by the known reactivity of surfaces of bulk transition metal carbides on the mechanism behind the water-gas shift (WGS) reaction, density functional theory (DFT) calculations were employed to investigate the bonding of water and its dissociation on a set of eighteen M2X MXene (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W, while X = C or N) surfaces. Here it is shown that all the studied MXenes exothermically adsorb water, with adsorption energies ranging from -1.43 to -2.94 eV, and greatly facilitate its dissociation, with energy barriers below 0.44 eV. These results reinforce the role of MXenes in promoting water dissociation, effectively suggesting their potential as catalysts for industrially relevant processes such as the WGS reaction.
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