Gas-sensing properties of Ti, Zr, V, and Nb-modified Ti 3 C 2 O 2 for decomposed gases in locomotive electric transformers: a DFT study

• Published in: Dalton transactions : an international journal of inorganic chemistry 2024-02, Vol.53 (8), p.3548-3558
• Main Authors: Zhang, Yanshan, Yan, Shoucheng, Zhu, Yawei
• Format: Article
• Language: English
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/D3DT03226D

This study investigated the adsorption properties of the decomposed gases in locomotive electric transformers: C H , CH , and CO on metal atoms (Ti, Zr, V, and Nb) modified Ti C O by DFT calculations. The optimal modification structures of metal atoms on Ti C O 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 CH on modified systems were physical and had an extremely short recovery time. However, new bonds were formed in the adsorption of C H and CO resulting in long recovery times. In essence, Ti, Zr, V, and Nb-doped Ti C O can be used as gas-sensing materials for CH and as adsorbents for C H and CO gases in locomotive electric transformers.