氢气储存
杂原子
材料科学
石墨烯
碳纤维
密度泛函理论
兴奋剂
掺杂剂
氢
曲率
碳纳米管
结合能
纳米技术
化学工程
化学物理
计算化学
化学
有机化学
原子物理学
几何学
复合材料
物理
光电子学
戒指(化学)
数学
复合数
工程类
作者
Peter Rice,Gil‐Ho Lee,Brenda L. Schwartz,Tom Autrey,Bojana Ginovska
出处
期刊:Small
[Wiley]
日期:2024-01-14
标识
DOI:10.1002/smll.202310162
摘要
Abstract Carbon sorbent materials have shown great promise for solid‐state hydrogen (H 2 ) storage. Modification of these materials with nitrogen (N) dopants has been undertaken to develop materials that can store H 2 at ambient temperatures. In this work density functional theory (DFT) calculations are used to systematically probe the influence of curvature on the stability and activity of undoped and N‐doped carbon materials toward H binding. Specifically, four models of carbon materials are used: graphene, [5,5] carbon nanotube, [5,5] D 5d ‐C 120, and C 60 , to extract and correlate the thermodynamic properties of active sites with varying degrees of sp 2 hybridization (curvature). From the calculations and analysis, it is found that graphitic N‐doping is thermodynamically favored on more pyramidal sites with increased curvature. In contrast, it is found that the hydrogen binding energy is weakly affected by curvature and is dominated by electronic effects induced by N‐doping. These findings highlight the importance of modulating the heteroatom doping configuration and the lattice topology when developing materials for H 2 storage.
科研通智能强力驱动
Strongly Powered by AbleSci AI