摘要
In this work, the catalytic activities of MoC-MXene for the co-synthesis of urea from Nand COare reported by well-defined density functional theory(DFT) method. The calculated results show that the presence of surface functional groups is not conducive to the CO/N(C/N) coupling process in urea synthesis reaction. The exposed MoC on the surface can realize urea synthesis at the limit point of 0.69 eV, but the large transition state energy barrier(1.50 eV)indicates that bare MoC is not a promising urea catalyst. Loading single atoms can improve the urea synthesis performance of bare MoC. The energy barrier of urea synthesis reaction and the transition state energy barrier of C/N coupling reaction have dropped significantly by the atomic loading of Fe and Ti on bare MoC. Moreover, Ti doped MoC exhibits better catalytic selectivity toward urea production, making it an excellent catalyst for urea synthesis. We hope this work can pave the way for the electrochemical synthesis of urea.
基金
supported by the Natural Science Fund for Distinguished Young Scholars of Hubei Province(No.2020CFA087)
Guangdong Basic and Applied Basic Research Foundation(No.2022A1515011303)
the Basic Research Program of Shenzhen(No.JCYJ20190809120015163)
the Central Government Guides Local Science and Technology Development Funds to Freely Explore Basic Research Projects(No.2021Szvup106)
the Overseas Expertise Introduction Project for Discipline Innovation of China(No.B18038)
Fundamental Research Funds for the Central Universities of Wuhan University of Technology(No.35401053-2022)。
