An extensive study of adsorption and diffusion of $O,{\mathrm{O}}_2,OH$ and $H_{2}O$ on $Cu\left(100\right)$ surfaces was performed by means of DFT calculations. The adsorption distances and energies of the different species on top, hollow and bridge sites of the $Cu\left(100\right)$ surface were calculated in order to elucidate preferential adsorption sites. All these calculations were done in conjunction with a study of charge distribution. The $O,{\mathrm{O}}_2$ and $OH$ species, were found to adsorb preferentially on hollow, while $H_{2}O$ was found to adsorb on top, through the oxygen atom. Also, diffusion of each species from the most stable adsorption site to the nearest neighbouring site was studied in order to obtain diffusion barriers and diffusion velocity values. The diffusion of $H_{2}O$ and $OH$ was found to be faster than the other species, whereas the $O_2$ molecule was the lowest.

吸附和扩散的广泛研究 $哦,{\mathrm{哦}}_2,哦H$ 和 $H_2哦$ 在 $C你\left(100\right)$表面是通过 DFT 计算进行的。不同物种在顶部、空心和桥位上的吸附距离和能量$C你\left(100\right)$计算表面以阐明优先吸附位点。所有这些计算都是结合电荷分布研究完成的。这$哦,{\mathrm{哦}}_2$ 和 $哦H$物种，被发现优先吸附在空心上，而$H_2哦$发现通过氧原子吸附在顶部。此外，研究了每种物质从最稳定的吸附位点到最近的相邻位点的扩散，以获得扩散障碍和扩散速度值。的扩散$H_2哦$ 和 $哦H$ 被发现比其他物种更快，而 ${哦}_2$ 分子最低。