Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram

• Main Authors: Malyi, Oleksandr I., Kulish, Vadym V., Bai, Kewu, Wu, Ping, Chen, Zhong
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2013
• Online Access: https://hdl.handle.net/10356/96118; http://hdl.handle.net/10220/10812
• Institution: Nanyang Technological University

We study two possible mechanisms of sulfur (S) poisoning of copper (Cu) surfaces: S adsorption and formation of Cu–S compounds. Based on the performed calculations, we predict new Cu–S phase diagram that not only describes the formation of Cu–S compounds but also predicts a dependence of the transit...