Monatshefte für Chemie - Chemical Monthly ( IF 1.7 ) Pub Date : 2022-04-02 , DOI: 10.1007/s00706-022-02906-y Limei Fan 1 , Zhansheng Cheng 1 , Juan Du 1 , Parvaneh Delir Kheirollahi Nezhad 2
|
Al-doped copper oxide (Al-CuO) nano-structures experimentally have shown a higher sensitivity and response toward the carbon monoxide (CO) gas compared to the pristine CuO. We applied the B3LYP-gCP-D3 density functional method to illustrate the origin of this phenomenon in terms of charge transport, density of states, charge transfers, energetic as well as electronic analyses. The adsorption energy of CO on the CuO or Al-CuO nano-cluster was predicted to be − 50.9 or − 112.4 kJ/mol. The adsorption of CO adsorption did not impact on the electronic characteristics of the pristine CuO. The higher charge transfer from CO to the Al-CuO significantly destabilized its highest occupied molecular orbital level, which largely decreases the band gap. Thus, the electrical conductance implicitly increased which is responsible for the sensing mechanism. A short recovery time of 6.3 ms and a sensing response of 10.27 were predicted for the Al-CuO. We showed that the Al-CuO might be considered as a work-function-type sensor for CO gas in addition to electronic detection. The analysis of AIM shows that the C–Cu bond is more covalent compared to the C–Al bond.
Graphical abstract
中文翻译：
用于 CO 气体传感器应用的 Al 掺杂 CuO 纳米团簇的计算研究
与原始 CuO 相比，Al 掺杂的氧化铜 (Al-CuO) 纳米结构在实验上显示出对一氧化碳 (CO) 气体的更高灵敏度和响应。我们应用 B3LYP-gCP-D3 密度泛函方法从电荷传输、状态密度、电荷转移、能量以及电子分析方面说明这种现象的起源。二氧化碳在 CuO 或 Al-CuO 纳米团簇上的吸附能预计为 - 50.9 或 - 112.4 kJ/mol。CO吸附的吸附不影响原始CuO的电子特性。从 CO 到 Al-CuO 的较高电荷转移显着不稳定其最高占据分子轨道水平，这大大降低了带隙。因此，电导隐含地增加，这是感应机制的原因。预计 Al-CuO 的恢复时间短为 6.3 ms，传感响应为 10.27。我们表明，除了电子检测外，Al-CuO 还可被视为 CO 气体的功函数型传感器。AIM 的分析表明，与 C-Al 键相比，C-Cu 键的共价性更高。
京公网安备 11010802027423号