TY - JOUR
T1 - FeC6N monolayer with ideal properties for water splitting
AU - Lou, Huan
AU - Schwingenschlögl, Udo
AU - Yang, Guochun
N1 - KAUST Repository Item: Exported on 2023-05-03
Acknowledgements: The authors acknowledge funding support from the Natural Science Foundation of China (21873017 and 21573037), the Postdoctoral Science Foundation of China (2013 M541283), the Natural Science Foundation of Jilin Province (20190201231JC), and the Natural Science Foundation of Hebei Province (B2021203030). The work was carried out at National Supercomputer Center in Tianjin, using TianHe-1 (A). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2023/4/17
Y1 - 2023/4/17
N2 - Electrocatalytic water splitting is an environmentally friendly way to prepare hydrogen as alternative energy source to replace fossil fuels. Therefore, the development of high-performance and low-cost catalysts is an urgent need. In the present work, we design two-dimensional catalysts based on earth-abundant elements. Particularly, the FeC6N monolayer with planar 6-coordinated Fe and planar 3-coordinated N shows high structural stability and inherent metallicity. Interestingly, both the Fe and N atoms are catalytically active for hydrogen evolution, resulting in a combined activity comparable to that of Pt. It turns out that this remarkable performance is associated with the 6-coordination of Fe and delocalization of the N lone pair electrons. Overall, the FeC6N monolayer emerges as an ideal catalyst for water splitting.
AB - Electrocatalytic water splitting is an environmentally friendly way to prepare hydrogen as alternative energy source to replace fossil fuels. Therefore, the development of high-performance and low-cost catalysts is an urgent need. In the present work, we design two-dimensional catalysts based on earth-abundant elements. Particularly, the FeC6N monolayer with planar 6-coordinated Fe and planar 3-coordinated N shows high structural stability and inherent metallicity. Interestingly, both the Fe and N atoms are catalytically active for hydrogen evolution, resulting in a combined activity comparable to that of Pt. It turns out that this remarkable performance is associated with the 6-coordination of Fe and delocalization of the N lone pair electrons. Overall, the FeC6N monolayer emerges as an ideal catalyst for water splitting.
UR - http://hdl.handle.net/10754/691404
UR - https://linkinghub.elsevier.com/retrieve/pii/S0169433223008814
UR - http://www.scopus.com/inward/record.url?scp=85152479996&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2023.157203
DO - 10.1016/j.apsusc.2023.157203
M3 - Article
SN - 0169-4332
VL - 626
SP - 157203
JO - Applied Surface Science
JF - Applied Surface Science
ER -
