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Nitrogen doping mechanism and electrochemical properties of advanced functional materials: Ti3C2 mxene

wallpapers News 2020-11-20
Chemical modification of

is an effective way to improve the electrochemical performance of two-dimensional materials. As a new type of two-dimensional electrode material mxene has an excellent application prospect in the field of supercapacitors because of its good conductivity fast charge response pseudo capacitance characteristics. Taking Ti3C2 as an example the two-dimensional material has a multilayer structure of t-ti-c-ti-c-ti-t where t is the surface functional group introduced in the etching process such as - F - oh - O. This special structure endows Ti3C2 with excellent composition design structural regulation space. There are many controversies about the chemical modification of Ti3C2 two-dimensional electrode materials the existing forms of doping elements especially the influence mechanism on the electrochemical properties of the materials. Professor Sun Zhengming's team of Southeast University has conducted in-depth detailed research on this issue.

in order to reveal the possible existence forms of doped nitrogen in Ti3C2 the defect formation energies of all doped structures were calculated by first principles simulation method mainly considering the surface adsorption functional group substitution lattice substitution. The results show that the - O functional group on the surface has a certain adsorption effect on N atom thus forming Ti-O-N composite bond the corresponding formation energy is - 2.87 EV; the - Oh functional group on the surface may be replaced by N atom then form - N / - NH functional group the corresponding formation energy is - 4.71 EV; the C atom in the lattice may also be replaced by N atom the corresponding formation energy is - 1.31 ev. Therefore there are three possible forms of nitrogen doping in Ti3C2 structure: surface adsorption functional group substitution lattice substitution. The electrochemical performance test results show that the three forms of nitrogen doping can improve the specific capacity of Ti3C2 two-dimensional electrode materials. The analysis shows that the total capacity consists of two parts: surface control diffusion control. The surface controlled electric double-layer capacitance is determined by the microstructure of the material (layer spacing) the surface pseudo capacitance is provided by functional groups (- O / - n) or surface adsorption groups (n / NH) the diffusion control part is affected by the valence state of the outer Ti atom that is the number of its nuclear outer space orbit.

combined with experimental characterization first principles calculation reveal the nitrogen doping mechanism of Ti3C2 the contribution mechanism of doping elements to the electrochemical performance which can provide theoretical guidance for the chemical modification of mxene.


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