Seeding the impurity elements in W can affect the H behaviors. The effect of Ne on H behaviors in W bulk and W (110) surface has been investigated with the first-principles density functional theory (DFT) calculations in the present paper. It is found that the interactions between the interstitial Ne and H are attractive in bulk W. Ne atom can reduce the binding energies for H in the vacancy and divacancy, and the binding energies decrease linearly with the ratio of Ne and vacancy. In the W (110) surface without vacancy, the threefold hollow site is the most preferable site for H adsorption; Ne atom cannot be adsorbed on the W surface and in the subsurface because of the weak interaction. The substitutional Ne in subsurface can impede H absorption, and increase the diffusion barrier for H from the surface into subsurface.

注入W中的杂质元素会影响H的行为。本文通过第一原理密度泛函理论（DFT）计算研究了Ne对W块体和W（110）表面中H行为的影响。发现在整个W中，间隙Ne和H之间的相互作用是有吸引力的。Ne原子可以降低空位和空位中H的结合能，并且结合能随着Ne和空位的比例线性降低。在没有空位的W（110）表面上，三重空心位置是H吸附最优选的位置。由于弱的相互作用，Ne原子不能被吸附在W表面和亚表面上。地下的取代Ne会阻碍H的吸收，并增加H从表面到地下的扩散势垒。