Abstract
Based on density functional theory, the reaction process between substrate materials and gas molecules can be studied. This study uses CuO and 2CuO doped WTe2 to detect three target gases (including CO, C2H2, CH4). The addition of CuO and 2CuO reduces the band gap of the substrate from 1.114 to 0.666 and 0.638 eV. The adsorption results of the target gas on the original and modified substrates are studied and compared. According to the Ea, Qt, and d, it is found that the addition of CuO and 2CuO can effectively improve the adsorption capacity of the substrate for CO and C2H2. Therefore, the adsorption effects of the three target gases on the modified substrate are ranked as follows: CO > C2H2 > CH4. The two modified substrates are also able to detect and distinguish the three gases well.
Published Version
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