A DFT-based model on the adsorption behavior of H2O, H+, Cl−, and OH− on clean and Cr-doped Fe(110) planes

• Main Authors: Hu, Jun, Wang, Chaoming, He, Shijun, Zhu, Jianbo, Wei, Liping, Zheng, Shunli
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2018
• Subjects: Density Functional Theory; Electron Transfer
• Online Access: https://hdl.handle.net/10356/87750; http://hdl.handle.net/10220/45548
• Institution: Nanyang Technological University

The impact of four typical adsorbates, namely H2O, H+, Cl−, and OH−, on three different planes, namely, Fe(110), Cr(110) and Cr-doped Fe(110), was investigated by using a density functional theory (DFT)-based model. It is verified by the adsorption mechanism of the abovementioned four adsorbates tha...