Strain engineering the D-band center for Janus MoSSe edge: Nitrogen fixation

• 作者: Jianmin Ma Quanhui Liu Xi Tang Zengxi Wei
• 来源期刊: 能源化学
• 年，卷（期）: 2019,（6）
• 页码范围: 155-159
• 页数: 5页
• 语种: 英文

摘要

Nitrogen fixation is one of the most important and challenging process in production of ammonia at am-bient temperature. We have first performed density function theory to propose the edge of Janus MoSSe (EJM) monolayer as a potential catalyst for nitrogen reduction reaction. Our results show that the su-perficial D-band centers play an important role in nitrogen fixation. The strain effects greatly alter the D-band center, and further change the interaction between the adsorbates and the surface of catalysts. Our findings provide a new thought into designing transition-metal chalcogenide catalysts for nitrogenfixation.