Adsorption of formaldehyde on the Fe site of clean and M2+ (Ca2+, Sr2+ and Ba2+) doped LaFeO3 (010) surface

Abstract The adsorption of formaldehyde (H 2 CO) on the Fe site of clean and M 2+ (Ca 2+ , Sr 2+ and Ba 2+ ) doped LaFeO 3 (0 1 0) surface have been investigated using the density functional theory (DFT) method. Calculation results show that the oxygen atom of the H 2 CO molecule prefers to be adsorbed on the Fe site of the clean LaFeO 3 (0 1 0) surface. The adsorption of H 2 CO could change the electronic properties of the LaFeO 3 , indicating that the LaFeO 3 could be used as gas sensing material to detect the H 2 CO gas. The analysis results of the DOS suggest that the bonding mechanism between the H 2 CO molecule and the Fe site is mainly from the interaction between the Fe 3d and H 2 CO 2p orbital. Comparing with the binding energy and the net charge-transfer, we find that the M 2+ (Ca 2+ , Sr 2+ and Ba 2+ ) doping cannot improve the sensitivity of the LaFeO 3 to the H 2 CO gas.