• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >A novel metal-free two-dimensional material for photocatalytic water splitting – phosphorus nitride (γ-PN)
【24h】

A novel metal-free two-dimensional material for photocatalytic water splitting – phosphorus nitride (γ-PN)

机译：用于光催化水分解的新型无金属二维材料-氮化磷（γ-PN）

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Visible-light-driven water-splitting technology has attracted wide attention because of its sustainable and renewable production of hydrogen. The key to photocatalysis field is to search materials with suitable oxidizing and reducing potential. Herein we investigated the novel 2D γ-phosphorus nitride (γ-PN) monolayer as a candidate photocatalyst for reducing water into hydrogen and oxygen from the first-principles and molecular dynamics calculations. Our results show that the 2D γ-PN monolayer is an indirect semiconductor whose conduction and valence band edges matches well with the chemical potential of H+/H2 and O2/H2O. Strain effect is considered to tune the electronic properties of γ-PN. The calculation results reveal that tensile strain decreases the band gap and upshifts the work function of the γ-PN monolayer. The γ-PN monolayer at the 10% tensile strain shows the optimal performance in catalysing the water-splitting due to the low band gap and the better absorption spectrum at the UV-visible light range. Furthermore, the molecular dynamics shows that the γ-PN in the aqueous solution always keep stable after 100 ps simulation. Both the density functional theory (DFT) and molecular dynamics (MD) simulation reflect that the γ-PN monolayer is reliable and promising as a water-splitting photocatalyst.
机译：可见光驱动的水分解技术因其可持续和可再生的氢气生产而受到广泛关注。光催化领域的关键是寻找具有合适氧化和还原电位的材料。在本文中，我们研究了新颖的二维γ-氮化磷（γ-PN）单层膜作为候选光催化剂，用于从第一原理和分子动力学计算中将水还原为氢和氧。我们的结果表明，二维γ-PN单层是一种间接半导体，其导带和价带边缘与H + / H 2 和O 2 / H 2 O。考虑应变效应来调节γ-PN的电子性质。计算结果表明，拉伸应变减小了带隙并使γ-PN单层的功函数上移。 γ-PN单层在10％拉伸应变下显示出最佳的催化水分解性能，这是因为其低的带隙和在紫外可见光范围内的吸收光谱更好。此外，分子动力学表明，在100 ps模拟后，水溶液中的γ-PN始终保持稳定。密度泛函理论（DFT）和分子动力学（MD）模拟都反映出γ-PN单层是可靠的，并有望作为水分解光催化剂。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号