在存气的N-杂碳材料上利用曲率
Peter S Rice1, Gabriel Lee1, Brayden Schwartz1
1Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, WA, 99352, USA.
Small (Weinheim an der Bergstrasse, Germany)
|January 15, 2024
概括
用添加的碳材料显示出储存的潜力. DFT计算显示,虽然兴奋剂有利于曲的表面,但结合能量主要取决于的电子效应,而不是曲.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 碳吸收材料对固态储存具有前景.
- (N) 兴奋剂增强了环境温度下 (H2) 储存能力.
研究的目的:
- 为了研究曲率对H2结合的无兴奋剂和N兴奋剂碳材料的稳定性和活性的影响.
- 为了将活性位点的热力学特性与不同程度的sp2杂交 (曲率) 相关联.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 使用了四种碳材料模型:石墨烯,[5,5]碳纳米管,[5,5]D5d-C120和C60.
- 分析了活性位点的热力学特性.
主要成果:
- 石墨N-doping在具有增加曲率的更像金字塔的位置上受到热力学上的青.
- 的结合能量受到曲率的影响很小.
- 由N-兴奋剂诱导的电子效应主导结能.
结论:
- 调节异构原子兴奋剂配置和格子拓对于开发有效的H2储存材料至关重要.
- 曲率在N-doping稳定性中的作用不同于它对H2结合能量的影响.
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