During the corrosion in primary water of zirconium, hydrogen from the water diffuses through the oxide. To better understand this process, we use Density Functional Theory with hybrid functionals to calculate the energetics of interstitial hydrogen ions in defect-free monoclinic zirconia. While there is only one stable site for hydride ions in zirconia, protons have four different sites. We calculate the migration paths and energies between insertion sites to obtain the diffusion coefficients of hydrogen. We find that protons diffuse orders of magnitude faster than hydride ions, proving that protons are responsible for diffusion of hydrogen in monoclinic zirconia.

在锆的一次水腐蚀过程中，水中的氢通过氧化物扩散。为了更好地理解此过程，我们使用具有混合功能的密度泛函理论来计算无缺陷单斜晶氧化锆中间隙氢离子的能量。尽管氧化锆中只有一个稳定的氢离子离子位点，但质子有四个不同的位点。我们计算插入位点之间的迁移路径和能量，以获得氢的扩散系数。我们发现质子的扩散速度比氢离子快几个数量级，证明质子是氢在单斜氧化锆中扩散的原因。