在M(BDC) ((TED) 中储存气0.5金属有机框架:物理见解和能力
Nguyen Thi Xuan Huynh1, Vu Thi Ngan1, Nguyen Thi Yen Ngoc2,3
1Laboratory of Computational Chemistry and Modelling (LCCM) - Faculty of Natural Sciences, Quy Nhon University 170 An Duong Vuong Quy Nhon City Binh Dinh Province Vietnam nguyenthixuanhuynh@qnu.edu.vn.
本研究探讨了用于清洁储存的金属有机框架 (MOF),发现基于Mg的MOF显著增强了的吸收. 这些先进的材料显示出对高效的储能应用的前景.
科学领域:
- 材料科学 材料科学 材料科学
- 储能 储能 储能 储能 储能 储能
- 计算化学计算化学
背景情况:
- 可再生能源需求需要高效的储能解决方案.
- 金属有机框架 (MOF) 提供高表面积和可调节的孔隙用于气体储存.
- 现有的研究缺乏有关存储M(BDC) ((TED) 0.5的数据.
研究的目的:
- 通过使用计算方法,研究M (M = Mg, V, Co, Ni, Cu) 0.5中的储存.
- 为了确定分子的最佳吸附点和结合强度.
- 为了评估重量计和体积计储能容量.
主要方法:
- 范德瓦尔斯分散校正密度函数理论 (DFT) 的计算.
- 大法典蒙特卡洛 (GCMC) 模拟.
- 分析电子结构,吸附能量和负载.
主要成果:
- 金属集群-TED交叉点是首选的H2吸附点.
- 基于Ni的MOF表现出最强的结合能 (-16.9kJ/mol).
- 基于Mg的MOF显示显著增强的重力度 (1.05%在298K) 和体积 (7.47g/L在298K) 的储存.
结论:
- M(BDC) ((TED) 0.5 MOF对储存具有前景,而基于Mg的变种显示出更高的性能.
- 吸附主要是物理吸附,受金属d轨道和框架原子p轨道的影响.
- 计算模拟有效地预测了储存应用的MOF性能.
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