DFT Study on CuFe‐BTC as an Optical Gas Sensor for Detecting Harmful Small Molecules
Yun‐Fei Ji, Yuan Yao, Zi‐Hao Ma, Bing‐Xia Liu, Xu Huang, Bei‐Bei XiaoABSTRACT
Long‐term exposure to toxic gases causes severe health damage, making timely detection imperative. In this work, the sensing performance of CuFe‐BTC for CO, SO 2 , NO, NO 2, and N 2 O is investigated using density functional theory calculations. The results indicate that gases preferentially adsorb at Fe sites, enabling CuFe‐BTC to effectively detect different gases through changes in the absorption spectrum. There are two absorption peaks found at 434 and 480 nm for CO adsorption, with recovery times of 2.52 × 10 2 , 7.49 × 10 −1, and 1.26 × 10 −2 s under the temperatures of 470, 570, and 670 K, respectively. Furthermore, no absorption peaks are observed for SO 2 and NO adsorption. The recovery time of SO 2 adsorption is 2.65 × 10 −3 s at 298 K, while that of NO adsorption is 2.30 × 10 2 s and 1.65 s at 570 and 670 K, respectively. Additionally, an absorption peak at 581 nm is observed for NO 2 adsorption, with favorable recovery times of 9.98 s, 5.23 × 10 −2 s, and 1.31 × 10 −3 s at 470, 570, and 670 K, respectively. However, due to weak adsorption energy and short recovery time, CuFe‐BTC cannot detect the presence of N 2 O. Overall, this study demonstrates that CuFe‐BTC shows potential for effective detection of CO, SO 2 , NO, and NO 2 at appropriate temperatures.