Gas-sensing properties of Ti, Zr, V, and Nb-modified Ti3C2O2 for decomposed gases in locomotive electric transformers: a DFT study.

ABSTRACT

This study investigated the adsorption properties of the decomposed gases in locomotive electric transformers C2H2, CH4, and CO on metal atoms (Ti, Zr, V, and Nb) modified Ti3C2O2 by DFT calculations. The optimal modification structures of metal atoms on Ti3C2O2 were calculated and band structure, adsorption energy, charge transfer, density of states, charge density diagrams, and recovery time were used to analyze the adsorption properties. The results showed that metal atom modifications could enhance the conductivity and surface activity. In the adsorption systems, gas received electrons, and the conductivity was changed after gas adsorption. The adsorption processes of CH4 on modified systems were physical and had an extremely short recovery time. However, new bonds were formed in the adsorption of C2H2 and CO resulting in long recovery times. In essence, Ti, Zr, V, and Nb-doped Ti3C2O2 can be used as gas-sensing materials for CH4 and as adsorbents for C2H2 and CO gases in locomotive electric transformers.