Adsorption and diffusion behavior of oxygen atoms on Ti3SiC2 (0001) surface
W Wang,
B Wei,
G P Shi
et al.
Abstract:Ti3SiC2 is the most typical 312 MAX phase, which has attracted more attentions in many fields. In this paper, the (0001) plane of Ti3SiC2 was built. The adsorption energy and diffusion path of oxygen atom at different sites were calculated by first principles. There are three different adsorption sites for oxygen atom on Ti3SiC2 (0001) surface. By calculating the adsorption energy of the three adsorption sites, it was found that the adsorption energy of the oxygen atom at the center site is the lowest. The dif… Show more
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