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

• المؤلفون الرئيسيون: Hu, Jun, Wang, Chaoming, He, Shijun, Zhu, Jianbo, Wei, Liping, Zheng, Shunli
• مؤلفون آخرون: School of Materials Science & Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2018
• الموضوعات: Density Functional Theory; Electron Transfer
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/87750; http://hdl.handle.net/10220/45548
• المؤسسة: 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...