sp2-sp3杂化碳纳米网络结构储氢特性的理论研究

项目名称： sp2-sp3杂化碳纳米网络结构储氢特性的理论研究

项目编号： No.51302094

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 一般工业技术

项目作者： 文艳伟

作者单位： 华中科技大学

项目金额： 25万元

中文摘要： 寻找安全高效的储氢材料是氢能源利用的一个关键性问题。经过近十年的大量研究，碳纳米管、富勒烯和石墨烯等低维碳材料以其轻质高表面积等优点受到广泛关注，然而它们与氢的结合能太低难以实现室温储氢，虽然通过金属修饰可以增强氢的结合能，但是金属团聚现象和易被氧化等问题，严重影响了其储氢容量。我们设计了一类三维具有sp2-sp3混合杂化的多孔碳纳米网络结构（HCN），表现出排列规整、尺寸均一的纳米孔隙，可抑制氧的吸附兼具有可控的孔隙结构以阻止金属团聚，因而具有巨大的储氢潜力。本项目将运用第一性原理计算结合蒙特卡罗等方法研究HCN结构的合理性并提出实验合成的可能途径，对其储氢优势和机理进行深入探讨，获取氢吸附性能与多孔碳结构参数之间的关系，为设计和优化新型碳基储氢材料提供理论指导。

中文关键词： 杂化碳纳米网络结构；金属修饰；极化相互作用；电荷转移；储氢容量

英文摘要： Hydrogen resouces is considered as a promising alternative energy carrier because of its efficiency, abundance and environmental friendliness. Looking for effective hydrogen storage medium plays a key role in the access to hydrogen economic. Low-dimensional carbon nanostructures (LDCN) such as carbon nanotube, fullerene and graphene were considered as the most promising candidates due to their light weight and high surface area. However, intensive studies in the past decade revealed that a serious drawback of the weak binding between hydrogen and LDCN had to be overcome before their utilization. Metal atoms doping could enhance the binding between hydrogen and LDCN. However the metal atoms suffer from clustering and being oxidized easily by oxygen on the open surface, which seriously degrades the hydrogen storage capacity. A three-dimensional sp2-sp3 hybrid carbon network (HCN) is designed based on single-wall carbon nanotubes to target such problems. For the tunable surface structure and nanopores, modification of surface may prevent the clustering of metal atoms and the oxygen access to the surface could be suppressed, which makes HCN greatly advantageous in hydrogen storage. By performing first-principles calculations combined with grand canonical Monte Carlo simulations, we will investigate the feasibility

英文关键词： hybrid carbon network；metal decoration；polarized interaction；charge transfer；hydrogen storage capactiy