Department of Physics & Hunan Institute of Advanced Sensing and Information Technology, Xiangtan University, Xiangtan 411105, PR China<&wdkj&>College of Physics and Electronics Engineering, Hengyang Normal University, Hengyang 421002, PR China<&wdkj&>Department of Physics & Hunan Institute of Advanced Sensing and Information Technology, Xiangtan University, Xiangtan 411105, PR China
This work is supported by the National Natural Science Foundation of China (No. 52073243, 12204398). National Key Research and Development Program of China (2020YFA0714703). Education Department of Hunan Province (21C0093) and technology innovation Program of Hunan Province (2020RC1009, 2020RC5017). Xiangtan Science and Technology Bureau (ZD-ZD20211002). We also acknowledge the support of the National Supercomputer Center (NSCC) in Tianjin
机构署名：
本校为其他机构
院系归属：
物理与电子工程学院
摘要：
Toxic gas detection is essential and valuable in pollution monitoring. We used first-principles computations to investigate the adsorption behavior and interaction mechanism of formaldehyde (HCHO) molecules on the Pd/Au(1 1 1) surface. The results reveal that HCHO is physisorbed on the Au(1 1 1) surface and chemisorbed on the Pd(1 1 1) surface. Furthermore, Pd atoms doped on the Au(1 1 1) surface can significantly increase the adsorption energies and charge transfers of the HCHO molecule, implying that the Pd metal can function as an excellent ...
