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基于局域密度泛函理论，结合赝势方法，研究了 ＺｒＶ２－Ｈ体系的结构及其能量性质．研究结果表明，Ｈ原子填入 ＺｒＶ２晶胞中的 ２Ｚｒ２Ｖ四面体间隙所形成的氢化物最稳定，填入 １Ｚｒ３Ｖ四面体间隙所形成氢化物的稳定性次之，填入 ４Ｖ四面体间隙所形成氢化物的稳定性最差；吸 Ｈ前后 ＺｒＶ２合金晶体结构类型不变；随含 Ｈ量增大，晶格常数增大；当 Ｈ／ＺｒＶ２小于 ２．０时，ＺｒＶ２的氢化物应具有较强的抗粉化能力．Ｈ在 ＺｒＶ２合金中的固溶度小，ｐ－Ｃ坪台长，室温平衡压低，有利于贮存氢同位素．
Based on the local density functional theory and the pseudopotential method, the structure and energy properties of ZrV2-H system have been studied. The results show that the hydrides formed by H atoms filling the 2Zr2V tetrahedral interstitial in ZrV2 unit cell are the most stable. The stability of hydride formed by filling the 1Zr3V tetrahedron gap is second, The stability of the material is the worst; the crystal structure of ZrV2 alloy is unchanged before and after H adsorption; the lattice constant increases with the increase of H content; when H / ZrV2 is less than 2.0, the ZrV2 hydride should have strong Anti-chalking ability. H in ZrV2 alloy solid solubility, p-C plateau length, equilibrium pressure down at room temperature, is conducive to the storage of hydrogen isotopes.