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A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet.
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2020-05-05 , DOI: 10.1016/j.jmgm.2020.107630
Yu Fang 1 , Dong Dong Yang 1 , Cai Yun Xiang 1 , Min Shi 1 , Huan Zhao 1 , H Asadi 2
Affiliation  

Experimental works have shown that doping ZnO nanosheets by the Al atom meaningfully increases their sensitivity toward HCHO gas. Here, we applied density functional theory calculations to study the Al-doping effect on the sensitivity of a ZnO nanosheet to HCHO gas, explaining the experimental results. We found that the pristine ZnO nanosheet weakly interacts with the HCHO with adsorption energy (Ead) of −9.3 kcal/mol, and the sensing response (S) value of 2.2 at 623 K. After the Al-doping process, the Ead and S values increase to −40.7 kcal/mol and 83.9, respectively, indicating an excellent agreement with the experimental results. We showed a relation between the HOMO-LUMO gap and the S value, confirming with the experimental results. Also, the proposed Al-doped ZnO nanosheet shows a good selectivity to HCHO gas at the presence of H2, NH3, C2H5OH, CO, and CH4 gases. A short recovery time of 18 s is predicted for Al–ZnO-based sensor which is comparable with the experimental value of 26 s. Finally, we conclude that the Al-doping makes the ZnO nanosheet a promising HCHO gas sensor with a high sensitivity, an excellent selectivity, and short recovery time.



中文翻译:

Al掺杂ZnO纳米片对甲醛识别的密度泛函研究。

实验工作表明,通过 Al 原子掺杂 ZnO 纳米片可显着提高其对 HCHO 气体的敏感性。在这里,我们应用密度泛函理论计算来研究 Al 掺杂对 ZnO 纳米片对 HCHO 气体敏感性的影响,并解释了实验结果。我们发现原始的 ZnO 纳米片与 HCHO 相互作用较弱,吸附能 (E ad ) 为 -9.3 kcal/mol,623 K 时的传感响应 (S) 值为 2.2。Al 掺杂过程后,E ad和S值分别增加至-40.7 kcal/mol和83.9,表明与实验结果非常吻合。我们展示了 HOMO-LUMO 能隙与 S 值之间的关系,并与实验结果相证实。此外,所提出的Al掺杂ZnO纳米片在H 2、NH 3、C 2 H 5 OH、CO和CH 4气体存在下对HCHO气体表现出良好的选择性。Al-ZnO 基传感器的恢复时间预计为 18 s,与 26 s 的实验值相当。最后,我们得出结论,Al 掺杂使 ZnO 纳米片成为一种有前途的 HCHO 气体传感器,具有高灵敏度、优异的选择性和短的恢复时间。

更新日期:2020-05-05
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