A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys

• Published in: Applied catalysis. A, General Vol. 610; p. 117948
• Main Authors: Zhao, Guo-Chen, Qiu, Yong-Qing, Liu, Chun-Guang
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 25.01.2021; Elsevier Science SA
• Subjects: Activation analysis; Catalysis; Catalytic activity; Copper; Density functional theory; Desorption; Electronic structure; First principles; Free-atom-like d state; Hydrogen activation; Hydrogen desorption; Hydrogen spillover; Hydrogenation; Intermetallic compounds; Single atom catalysts; Single-atom alloys; Structural analysis; Hydrogen desorption; Hydrogen activation; Single-atom alloys; Hydrogen spillover; Free-atom-like d state
• ISSN: 0926-860X; 1873-3875
• DOI: 10.1016/j.apcata.2020.117948

[Display omitted] •The hydrogen activation, spillover and desorption in single-atom alloys have been systematically studied.•CuPd, CuMn, CuPt single-atom alloys possess excellent catalytic activity superior to pure metal Cu.•The rare electronic structure of CuMn single-atom alloy shows that Mn is ev...