Page 95 - Read Online

Chi et al. J. Mater. Inf. 2025, 5, 11 https://dx.doi.org/10.20517/jmi.2024.49 Page 11 of 12

Ethical approval and consent to participate
Not applicable.

Consent for publication
Not applicable.

Copyright
© The Author(s) 2025.

REFERENCES
1. Geng, J.; Ji, S.; Jin, M.; et al. Ambient electrosynthesis of urea with nitrate and carbon dioxide over iron-based dual-sites. Angew.
Chem. Int. Ed. Engl. 2023, 62, e202210958. DOI PubMed PMC
2. Celleno, L. Topical urea in skincare: a review. Dermatol. Ther. 2018, 31, e12690. DOI PubMed
3. Sun, C. N.; Wang, Z. L.; Lang, X. Y.; Wen, Z.; Jiang, Q. Synergistic effect of active sites of double-atom catalysts for nitrogen
reduction reaction. ChemSusChem 2021, 14, 4593-600. DOI
4. Dai, T.; Lang, X.; Wang, Z.; Wen, Z.; Jiang, Q. Rational design of an Fe cluster catalyst for robust nitrogen activation. J. Mater. Chem.
A. 2021, 9, 21219-27. DOI
5. Wei, X.; Liu, Y.; Zhu, X.; et al. Dynamic reconstitution between copper single atoms and clusters for electrocatalytic urea synthesis.
Adv. Mater. 2023, 35, e2300020. DOI
6. Lv, C.; Lee, C.; Zhong, L.; et al. A defect engineered electrocatalyst that promotes high-efficiency urea synthesis under ambient
conditions. ACS. Nano. 2022, 16, 8213-22. DOI
7. Jiang, M.; Zhu, M.; Wang, M.; et al. Review on electrocatalytic coreduction of carbon dioxide and nitrogenous species for urea
synthesis. ACS. Nano. 2023, 17, 3209-24. DOI
8. Erisman, J. W.; Sutton, M. A.; Galloway, J.; Klimont, Z.; Winiwarter, W. How a century of ammonia synthesis changed the world.
Nature. Geosci. 2008, 1, 636-9. DOI
9. Huang, Y.; Wang, Y.; Liu, Y.; et al. Unveiling the quantification minefield in electrocatalytic urea synthesis. Chem. Eng. J. 2023, 453,
139836. DOI
10. Chen, C.; Zhu, X.; Wen, X.; et al. Coupling N and CO in H O to synthesize urea under ambient conditions. Nat. Chem. 2020, 12,
2
2
2
717-24. DOI
11. Sun, C. N.; Qu, Y. B.; Wang, Z. L.; Jiang, Q. Hydrogen spillover in alkaline solutions for effective nitrogen fixation. Chem. Eng. J.
2023, 471, 144589. DOI
12. Yang, L.; Feng, S.; Zhu, W. Novel honeycomb-like metal organic frameworks as multifunction electrodes for nitrate degradation: A
computational study. J. Hazard. Mater. 2023, 445, 130534. DOI
13. Lu, Z.; Li, S.; Lv, P.; He, C.; Ma, D.; Yang, Z. First principles study on the interfacial properties of NM/graphdiyne (NM = Pd, Pt, Rh
and Ir): the implications for NM growing. Appl. Surf. Sci. 2016, 360, 1-7. DOI
14. Song, B.; Chen, M.; Zeng, G.; et al. Using graphdiyne (GDY) as a catalyst support for enhanced performance in organic pollutant
degradation and hydrogen production: a review. J. Hazard. Mater. 2020, 398, 122957. DOI
15. Fang, Y.; Liu, Y.; Qi, L.; Xue, Y.; Li, Y. 2D graphdiyne: an emerging carbon material. Chem. Soc. Rev. 2022, 51, 2681-709. DOI
16. Li, L.; Qiao, W.; Bai, H.; Huang, Y. Structural and electronic properties of α-, β-, γ-, and 6,6,18-graphdiyne sheets and nanotubes.
RSC. Adv. 2020, 10, 16709-17. DOI PubMed PMC
17. Li, Y.; Xu, L.; Liu, H.; Li, Y. Graphdiyne and graphyne: from theoretical predictions to practical construction. Chem. Soc. Rev. 2014,
43, 2572-86. DOI
18. Delley, B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 2000, 113, 7756-64. DOI
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-8. DOI
PubMed
20. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006,
27, 1787-99. DOI PubMed
21. Delley, B. Hardness conserving semilocal pseudopotentials. Phys. Rev. B. 2002, 66, 155125. DOI
22. Dronskowski, R.; Bloechl, P. E. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in
solids based on density-functional calculations. J. Phys. Chem. 1993, 97, 8617-24. DOI
23. Deringer, V. L.; Tchougréeff, A. L.; Dronskowski, R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-
wave basis sets. J. Phys. Chem. A. 2011, 115, 5461-6. DOI PubMed
24. Halgren, T. A.; Lipscomb, W. N. The synchronous-transit method for determining reaction pathways and locating molecular transition
states. Chem. Phys. Lett. 1977, 49, 225-32. DOI
25. Hirshfeld, F. L. Bonded-atom fragments for describing molecular charge densities. Theoret. Chim. Acta. 1977, 44, 129-38. DOI
26. Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; et al. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys.
Chem. B. 2004, 108, 17886-92. DOI