Through first-principles modeling, we have investigated both the Hydrogen (H) adsorption and incorporation into clean Zr(0001), as well as the effect of the monovacancy and the impurities impact on the hydrogen diffusion into Zr(0001). The achieved results confirm that HCP and FCC sites are energetically the most stable for H adsorption E_ads(H), while the most probable H incorporation sites are Octahedral and Tetrahedral sites (inOcta and inTetra). The monovacancy reduces the E_ads(H) at the FCC site. At Θ=0.25 monolayer (ML), the additional Fe, Ni, and Nb-doped Zr (0001) increased the incorporation energy E_incorp(H) at inTetra site, while Sn and Si reduced it. Cr and Nb remarkably decrease the Minimum Energy Path (MEP) energy of H migration. The obtained results are intrinsic and advantageous for hydrogen storage in alloys based Zr, while these impurities could harm the cladding material by facilitating hydrides formation.

通过第一性原理建模，我们研究了氢（H）的吸附和向干净Zr（0001）中的结合以及单空位和杂质对氢向Zr（0001）扩散的影响。获得的结果证实，HCP和FCC位置在能量上对H吸附E_广告（H）最稳定，而最可能的H掺入位置是八面体和四面体位置（inOcta和inTetra）。单空位减少了FCC站点上的E_广告（H）。在Θ= 0.25单层（ML）时，额外的Fe，Ni和Nb掺杂的Zr（0001）增加了结合能E _incorp（H）位于inTetra站点，而Sn和Si使其还原。Cr和Nb显着降低了H迁移的最小能量路径（MEP）能量。所获得的结果是固有的，并且对于在基于Zr的合金中储氢是有利的，而这些杂质会通过促进氢化物的形成而损害覆层材料。