| 초록 |
In this work, we have suggested theoretical strategies for getting activated basal plane sites and for improving catalytic activities using carbon nitride materials (CxNys). The simple way to manipulate the geometric/electronic structures is the heteroatom doping. The relatively large atomic size of heteroatom causes structural deformation with an increased p orbital contribution from sp2 to sp3 hybridization of basal plane. It can effectively stabilize intermediate states of catalytic reactions on the basal plane, leading to an improved catalytic activities. In addition to, p- and n-type doping effects can be expected from the electron deficient and electron rich elements. In the case of S doped C2N, the extra electrons can transfer from S to C sites on basal plane because S is favorably substituted for N sites on edge. This means that the basal plane can be used effectively as active sites, leading to the superior catalytic activities. |
