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Keywords: First principles
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Journal Articles
Journal:
Anti-Corrosion Methods and Materials
Anti-Corrosion Methods and Materials (2025) 72 (5): 664–671.
Published: 14 May 2025
...Gang Han; Tian Xing Zhao; Xuefang Chen; Chengcai Li; Xinger Weng Purpose The purpose of this paper is to investigate the effects of point defects on the hydrogen resistance of Fe2O3 on an atomic scale by first-principles calculation. The effects of Fe vacancy, O vacancy...
Journal Articles
Journal:
Anti-Corrosion Methods and Materials
Anti-Corrosion Methods and Materials (2025) 72 (4): 490–496.
Published: 07 May 2025
...Gang Han; Xuefang Chen; Tian Xing Zhao; Chengcai Li; Xinger Weng Purpose This study aims to investigate the effect of doping with alloying elements (Al, Ti, Mo, Ni, Mn) on the surface structure and hydrogen adsorption behavior of Fe2O3 (001). Design/methodology/approach First-principle...
