• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study
【24h】

Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study

机译：贵族和过渡金属/ ZIF-8电催化剂的带盖：计算研究

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

摘要

Zeolitic imidazolate frameworks (ZIFs) are designed with metals as center atoms, connected by imidazole-like linkers. The created structures have been employed considerably in the field of advanced energy materials, including catalysis/electrocatalysis and energy storage and harvesting applications. In the present study, the bandgaps of pristine and doped ZIF-8 (using noble and transition metal dopants such as Pd, Pt, Ni, Mn, Co, Cu, Fe, and Ti) are determined. This can result in a promising approach to enhance the corresponding electronic properties while applying noble metal-free dopants. To determine the bandgap values, a quantum mechanical modeling based on density functional theory (DFT) was applied. Then, due to the time-consuming and complicated nature of this approach, the obtained results from the DFT study were then employed to develop the support vector machine (SVM) model to estimate the bandgap of the resulting nanostructure. The outcomes of the proposed model showed its high accuracy, with R ~(2) of 0.98 and root mean squared error (RMSE) of 0.04. The developed model could have great value in designing various ZIF-8-based nanostructures, particularly when applied in electro/catalytic reactions, e.g. , electrocatalytic hydrogen evolution reaction or catalytic hydrogenation reaction, through a simple approach.
机译：沸石Imidazolate框架（Zifs）设计有中心原子的金属，由咪唑状接头连接。所产生的结构已经在高级能源材料领域中使用，包括催化/电催化和能量储存和收获应用。在本研究中，确定原始和掺杂ZIF-8的带隙（使用贵族和过渡金属掺杂剂，例如Pd，Pt，Ni，Mn，Co，Cu，Fe和Ti）。这可能导致有希望的方法来增强相应的电子特性，同时施加贵金属无金属掺杂剂。为了确定带隙值，施加了基于密度泛函理论（DFT）的量子机械建模。然后，由于这种方法的耗时和复杂性质，然后采用来自DFT研究的所得结果来开发支撑载体机（SVM）模型以估计所得纳米结构的带隙。所提出的模型的结果表明其高精度，R〜（2）为0.98，均方根误差（RMSE）为0.04。开发的模型可以在设计各种ZIF-8基纳米结构方面具有很大的价值，特别是当在电催化反应中施加时，例如，当施用电催化反应时。 ，通过简单的方法，电催化氢气进化反应或催化氢化反应。

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