From ab initio density functional theory (DFT) calculations, the structural stability and hydrogen adsorption capacity of transition metal (TM, TM = Sc, Ti, V, Cr, Mn) decorated covalent triazine-based framework (CTF) are discussed. It is found that by calculation, these TM atoms can adsorb on the CTF sheet without clusters. The Sc, Ti, V, Cr and Mn decorated CTF are predicated to bind five, four, three, three and two of hydrogen molecules. We found that Sc and Ti decorated CTF are suitable candidates for effective reversible hydrogen storage at near ambient condition, whereas V, Cr and Mn decorated CTF are not promising materials due to too large average bind energies per hydrogen molecule.

从从头密度泛函理论（DFT）计算，过渡金属（TM，TM =钪，钛，钒，铬，锰）的结构稳定性和氢吸附容量饰共价三嗪为基础的框架（CTF）进行了讨论。通过计算发现，这些TM原子可以无簇地吸附在CTF薄板上。用Sc，Ti，V，Cr和Mn装饰的CTF可以结合五个，四个，三个，三个和两个氢分子。我们发现，Sc和Ti修饰的CTF是在接近环境条件下有效可逆储氢的合适候选物，而V，Cr和Mn修饰的CTF由于每个氢分子的平均结合能太大而不能用作有前途的材料。