调谐二甲氧烯,使其在光催化水分离中发挥作用

IF 13 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Diego Ontiveros, Sergi Vela, Francesc Viñes, Carmen Sousa
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引用次数: 0

摘要

为太阳能驱动的水(H2O)分裂生成氢(H2)燃料寻找合适的光催化剂是一项具有挑战性的任务,尤其是在传统的试错实验方法指导下。密度泛函理论(DFT)是一种新兴的二维(2D)过渡金属碳化物和氮化物,化学式为 Mn+1XnTx,已知具有 Tx 端点时为半导体。考虑到不同的成分(M、X、Tx 和 n)和结构(堆叠和终止位置)因素,我们筛选了 4,000 多种 MXene 结构,以找到合适的 MXene,其带隙在可见光区域,带边与水分裂半反应电位一致。带隙分析的结果表明,一般来说,n = 1 的 MXenes 和第 III 族过渡金属具有最多的带隙和有希望的尺寸,其中 C-MXenes 优于 N-MXenes。通过对带隙大于 1.23 eV(水分离过程所需的最小值)的候选系统进行带排列计算,Sc2CT2、Y2CT2(Tx = Cl、Br、S 和 Se)和 Y2CI2 被认为是适当的光催化剂。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Tuning MXenes Towards Their Use in Photocatalytic Water Splitting

Tuning MXenes Towards Their Use in Photocatalytic Water Splitting

Tuning MXenes Towards Their Use in Photocatalytic Water Splitting

Finding appropriate photocatalysts for solar-driven water (H2O) splitting to generate hydrogen (H2) fuel is a challenging task, particularly when guided by conventional trial-and-error experimental methods. Here, density functional theory (DFT) is used to explore the MXenes photocatalytic properties, an emerging family of two-dimensional (2D) transition metal carbides and nitrides with chemical formula Mn+1XnTx, known to be semiconductors when having Tx terminations. More than 4,000 MXene structures have been screened, considering different compositional (M, X, Tx, and n) and structural (stacking and termination position) factors, to find suitable MXenes with a bandgap in the visible region and band edges that align with the water-splitting half-reaction potentials. Results from bandgap analysis show how, in general, MXenes with n = 1 and transition metals from group III present the most cases with bandgap and promising sizes, with C-MXenes being superior to N-MXenes. From band alignment calculations of candidate systems with a bandgap larger than 1.23 eV, the minimum required for a water-splitting process, Sc2CT2, Y2CT2 (Tx = Cl, Br, S, and Se) and Y2CI2 are highlighted as adequate photocatalysts.

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来源期刊
Energy & Environmental Materials
Energy & Environmental Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
17.60
自引率
6.00%
发文量
66
期刊介绍: Energy & Environmental Materials (EEM) is an international journal published by Zhengzhou University in collaboration with John Wiley & Sons, Inc. The journal aims to publish high quality research related to materials for energy harvesting, conversion, storage, and transport, as well as for creating a cleaner environment. EEM welcomes research work of significant general interest that has a high impact on society-relevant technological advances. The scope of the journal is intentionally broad, recognizing the complexity of issues and challenges related to energy and environmental materials. Therefore, interdisciplinary work across basic science and engineering disciplines is particularly encouraged. The areas covered by the journal include, but are not limited to, materials and composites for photovoltaics and photoelectrochemistry, bioprocessing, batteries, fuel cells, supercapacitors, clean air, and devices with multifunctionality. The readership of the journal includes chemical, physical, biological, materials, and environmental scientists and engineers from academia, industry, and policy-making.
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