Esrafili Mehdi D
Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran.
J Mol Model. 2021 Dec 28;28(1):20. doi: 10.1007/s00894-021-05015-5.
It is widely known that decorating metal atoms on defective carbon nanomaterials is a useful approach to enhance the hydrogen storage capacity of these systems. Herein, density functional theory calculations are used to determine the H storage capacity of Ca functionalized nitrogen incorporated defective C fullerenes (CaCN). The strong binding, uniform distribution, and significant positive charges of the Ca atoms make this system effective material for storage of H. CaCN may adsorb a maximum of 6 hydrogen molecules per Ca atom, yielding a total gravimetric density of 7.7 wt %.
众所周知，在有缺陷的碳纳米材料上修饰金属原子是提高这些体系储氢容量的一种有效方法。在此，采用密度泛函理论计算来确定钙功能化氮掺杂缺陷碳富勒烯（CaCN）的储氢容量。钙原子的强结合力、均匀分布以及显著的正电荷使得该体系成为储氢的有效材料。每个钙原子，CaCN最多可吸附6个氢分子，总重量密度为7.7 wt%。
