Mechanochemical Urea Synthesis Using Nitrogen, Water and Carbon Dioxide with TiO2 under Mild Conditions: An Experimental and Theoretical Study

doi:10.6023/A25040118

Abstract

As an important chemical, urea has a wide range of applications. However, the conventional Bosch-Meiser process suffers from high energy consumption and substantial carbon emissions. This study proposes a novel mechanochemical strategy for urea synthesis under ambient temperature and pressure using N₂, CO₂, and H₂O as feedstocks. Five transition metal oxide catalysts (TiO₂, ZnO, Cu₂O, Nb₂O₅, Fe₂O₃) were investigated for their mechanocatalytic effects in a ZrO₂ jar equipped with ZrO₂ balls, with TiO₂ exhibiting the highest performance. Urea production rate was up to 133.59 μg•L^-1•h^-1 with the presence of TiO₂, which is 2.2 times larger than that the catalyst-free conditions. TiO₂ was characterized using transmission electron microscope (TEM), energy dispersive spectrometer (EDS), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR), and Raman spectroscopy, revealing an increase in oxygen vacancies after the mechanochemical reaction. Fourier transform infrared spectroscopy (FT-IR) analysis was used to detect the adsorbed species on the TiO₂ surface, providing mechanistic insights. Density functional theory (DFT) calculations identified H₂O dissociation and N₂ activation as critical steps. The oxygen vacancies (Vo) in TiO₂ not only enhanced the adsorption of N₂ and H₂O but also facilitated H₂O dissociation to release free H atoms and weakened the N≡N bond. Both the H₂O dissociation and the C—N coupling between *N₂ and *CO were determined to be the rate-limiting step in urea formation. This study presents a green and energy-efficient mechanochemical approach for urea synthesis and elucidates the catalytic role of titanium dioxides in the process.

Key words: urea synthesis, mechanochemistry, TiO₂ catalyst, N₂ activation, density functional theory

Cite this article

Yichun Lou, Chengli He, Linrui Wang, Xiaoli Cui. Mechanochemical Urea Synthesis Using Nitrogen, Water and Carbon Dioxide with TiO₂ under Mild Conditions: An Experimental and Theoretical Study[J]. Acta Chimica Sinica, 2026, 84(1): 73-85.

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Fig. & Tab. 17

Figure 1. The mechanochemical urea yield rate with the addition of 0.5 g different metal oxide catalysts. The label “None” means performing mechanochemical urea synthesis without any additional catalysts. The grinding balls and grinding jar made of ZrO2 material were used, with a ball loading of 140 g, a rotation speed of 650 r/min, and a grinding time of 1.0 h

Figure 2. The performance of mechanochemical synthesis of urea from N2, CO2 and H2O (100 mL ZrO2 ball milling jar and 140 g grinding balls). (a) Relationship between urea yield and ball milling time; (b) Relationship between urea yield and ball milling speed

Figure 3. (a) TEM image, (b) HRTEM image of TiO2 before milling, and (c) TEM image, (d) HRTEM image of TiO2 after milling (650 r/min, 140 g milling balls, and ball milling for 2.5 h)

Figure 4. The XRD patterns of the TiO2 solid powders after the mechanochemical urea synthesis process for 0, 0.5, 1.0, 1.5, 2.0, 2.5 h (650 r/min, 70 g milling balls)

Figure 5. (a) XPS spectra of TiO2 before and after milling and corresponding high-resolution spectra of (b) Ti 2p, (c) O 1s, and (d) N 1s of TiO2 powders (650 r/min, 140 g milling balls, 2.5 h)

Figure 6. (a) Raman spectra and (b) local magnification in the range of 400 cm-1 to 500 cm-1 of solid powders obtained after mechanical ball milling synthesis of urea for 0, 0.5, 1.0, 1.5, 2.0, and 2.5 h (650 r/min, 70 g grinding balls)

Figure 7. Electron paramagnetic resonance spectrum of TiO2 powders obtained after mechanochemical urea synthesis for 2.5 h

Figure 8. FT-IR spectra of solid powders obtained after TiO2-catalyzed mechanochemical urea synthesis for 0 and 2.5 h. (a) 3800~2400 cm-1 region, (b) 1800~1200 cm-1 region

Figure 9. Different mechanisms of mechanochemical urea synthesis from CO2 and N2 and corresponding intermediate: the formation pathway of *CO from CO2, the adsorption way of N2 via (a) side-on and (b) end-on[52]. The H• and e- present in the pathway denote mechanically induced active hydrogen species and localized electrons, originating from water (H2O) splitting and defect sites, respectively; this mechanism operates independently of electrochemical processes

Figure 10. Control experiments of mechanical ball mill urea synthesis. Urea synthesized via A: 2 g (COOH)2, N2, with 30 mL H2O, B: N2, with 30 mL H2O, and C: CO2, with 30 mL H2O (1.0 h ball milling time, 650 r/min, 140 g milling balls)

Figure 11. Two types of Vo that may form on TiO2 (101) surface (grey balls represent Ti and red balls represent O)

Figure 12. The pathway of H2O molecules chemisorbed and dissociated on the Vo-TiO2 (101) surface (Each step has its corresponding formation energy value marked). (a) Ti sites adjacent to Vo, and (b) Ti sites away from Vo (grey balls represent Ti, red balls O, white balls H)

Figure 13. The adsorption structu The adsorption structure of N2 molecules on the TiO2 (101) surface with the presence of oxygen vacancies (Vo) after geometry optimization, with different adsorption sites: (a) side-on adsorption and (b) end-on adsorption at Vo site, and (c) end-on adsorption adjacent to Vo (The adsorption energies corresponding to these configurations are marked in the figure, grey balls represent Ti, red balls O, blue balls N)

Figure 14. The possible evolution pathway for the mechanochemical synthesis of urea with the side-on adsorption of N2 on the Vo site of the Vo-TiO2 (101) surface (grey balls represent Ti, red balls O, blue balls N, white balls H, dark-grey balls C)

Figure 15. The possible evolution pathway for the mechanochemical synthesis of urea with the end-on adsorption of N2 on the Vo site of the Vo-TiO2 (101) surface (grey balls represent Ti, red balls O, blue balls N, white balls H, dark-grey balls C)

Figure 16. The formation energy between each reaction step during the mechanical ball milling synthesis of urea with N2 adsorbed on the Vo-TiO2 (101) surface via side-on and end-on adsorption

Figure 17. The structure of TiO2 (101) surface (the result from geometry optimization): (a) top view, (b) side view, (c) main view (grey balls represent Ti, red balls represent O)

References 57

[1]	Kumar, V.; Garg, A.-K.; Sarkar, S.; Sonkar, S.-K. J. Phys. Chem. Lett. 2025, 16, 1501. doi: 10.1021/acs.jpclett.4c03298
[2]	Kohlhaas, Y.; Tschauder, Y. S.; Plischka, W.; Simon, U.; Eichel, R.-A.; Wessling, M.; Keller, R. Joule 2024, 8, 1579. doi: 10.1016/j.joule.2024.04.004
[3]	Gao, Y.-H.; Wang, J.-N.; Sun, M.-L.; Jing, Y.; Chen, L.-L.; Liang, Z.-Q.; Yang, Y.-J.; Zhang, C.; Yao, J.-N.; Wang, X. Angew. Chem. Int. Ed. 2024, 63, e202402215. doi: 10.1002/anie.v63.23
[4]	Erisman, J.-W.; Sutton, M. A.; Galloway, J.; Klimont, Z.; Winiwarter, W. Nat. Geosci. 2008, 1, 636. doi: 10.1038/ngeo325
[5]	Pérez-Fortes, M.; Bocin-Dumitriu, A.; Tzimas, E. Energy Procedia. 2014, 63, 7968. doi: 10.1016/j.egypro.2014.11.834
[6]	Xu, W.; Wu, Z.-C.; Tao, S.-W. Energy Technol. 2016, 4, 1329. doi: 10.1002/ente.v4.11
[7]	Ying, H.-Z.; Zhang, Y.-F.; Cheng, J.-J. Nat. Commun. 2014, 5, 3218. doi: 10.1038/ncomms4218
[8]	Lou, Y.-C.; Chen, H.-Y.; Wang, L.-R.; Chen, S.-P.; Song, Y.-M.; Ding, Y.-F.; Hao, Z.-X.; He, C.-L.; Qiu, D.; Li, H.; Wang, J.-J.; Liu, D.-Y.; Cui, X.-L. ACS Sustainable Chem. Eng. 2025, 13, 151. doi: 10.1021/acssuschemeng.4c05811
[9]	Giddey, S.; Badwal, S. P. S.; Kulkarni, A. Int. J. Hydrogen Energy 2013, 38, 14576. doi: 10.1016/j.ijhydene.2013.09.054
[10]	Li, S.-J.; Bao, D.; Shi, M.-M.; Wulan, B.-R.; Yan, J.-M.; Jiang, Q. Adv. Mater. 2017, 29, 1700001. doi: 10.1002/adma.v29.33
[11]	Chen, S.-M.; Perathoner, S.; Ampelli, C.; Mebrahtu, C.; Su, D.-S.; Centi, G. Angew. Chem. Int. Ed. 2017, 56, 2699. doi: 10.1002/anie.v56.10
[12]	Shi, M.-M.; Bao, D.; Wulan, B.-R.; Li, Y.-H.; Zhang, Y.-F.; Yan, J.-M.; Jiang, Q. Adv. Mater. 2017, 29, 1606550. doi: 10.1002/adma.v29.17
[13]	Bao, D.; Zhang, Q.; Meng, F.-L.; Zhong, H.-X.; Shi, M.-M.; Zhang, Y.; Yan, J.-M.; Jiang, Q. Zhang, X.-B. Adv. Mater. 2017, 29, 1604799. doi: 10.1002/adma.v29.3
[14]	Chen, G.-F.; Cao, X.-R.; Wu, S.-Q.; Zeng, X.-Y.; Ding, L.-X.; Zhu, M.; Wang, H.-H. J. Am. Chem. Soc. 2017, 139, 9771. doi: 10.1021/jacs.7b04393
[15]	Szczęśniak, B.; Borysiuk, S.; Choma, J.; Jaroniec, M. Mater. Horiz. 2020, 7, 1457. doi: 10.1039/D0MH00081G
[16]	James, S.-L.; Adams, C.-J.; Bolm, C.; Braga, D.; Collier, P.; Friščić, T.; Grepioni, F.; Harris, K. D.-M.; Hyett, G.; Jones, W.; Krebs, A.; Mack, J.; Maini, L.; Orpen, A.-G.; Parkin, I.-P.; Shearouse, W.-C.; Steed, J.-W.; Waddell, D.-C. Chem. Soc. Rev. 2012, 41, 413. doi: 10.1039/C1CS15171A
[17]	Gomollón-Bel, F. Chem. International. 2019, 41, 12.
[18]	Xu, Q.-L.; Sun, R.-F.; Wang, J.-L.; He, X.-S. Chin. J. Org. Chem. 2025, 45, 2416. (in Chinese) doi: 10.6023/cjoc202411009
	(许秋玲, 孙瑞芬, 王均亮, 何晓山, 有机化学, 2025, 45, 2416.) doi: 10.6023/cjoc202411009
[19]	Liu, X.-G.; Li, Y.-J.; Zeng, L.; Li, X.; Chen, N.; Bai, S.-B.; He, H.-N.; Wang, Q.; Zhang, C.-H. Adv. Mater. 2022, 34, 2108327. doi: 10.1002/adma.v34.46
[20]	Zhang, Y.-Q.; Liu, J.-Z.; Xue, D.-X.; Shi, Y.-X.; Zhang, W.-X. Acta Chim. Sinica 2025, 83, DOI: 10.6023/A25030074. (in Chinese)
	(张聿棋, 刘金泽, 薛东旭, 史昱翔, 张伟贤, 化学学报, 2025, 83, DOI: 10.6023/A25030074.)
[21]	Liu, Y.-H.; Gao, P. Acta Chim. Sinica 2024, 82, 1114. (in Chinese) doi: 10.6023/A24090273
	(刘雨涵, 高盼, 化学学报, 2024, 82, 1114.) doi: 10.6023/A24090273
[22]	Wang, G.-W.; Pan, H. Chin. J. Org. Chem. 2023, 43, 4010. (in Chinese) doi: 10.6023/cjoc202300062
	(王官武, 潘虹, 有机化学, 2023, 43, 4010.) doi: 10.6023/cjoc202300062
[23]	Feng, H.-Y.; Shao, X.-Y.; Wang, Z.-H.; Pan, X.-C. Chin. Sci. Bull. 2024, 69, 3412. (in Chinese)
	(冯浩洋, 邵晓阳, 王振华, 潘翔城, 科学通报, 2024, 69, 3412.)
[24]	Han, G.-F.; Li, F.; Chen, Z.-W.; Coppex, C.; Kim, S.-J.; Noh, H.-J.; Fu, Z.-P.; Lu, Y.-L.; Singh, C. V.; Siahrostami, S.; Jiang, Q.; Baek, J.-B. Nat. Nanotechnol. 2021, 16, 325. doi: 10.1038/s41565-020-00809-9
[25]	Kim, J.-H.; Dai, T.-Y.; Yang, M.; Seo, J.-M.; Lee, J.-S.; Kweon, D.-H.; Lang, X.-Y.; Ihm, K.; Shin, T. J.; Han, G.-F.; Jiang, Q.; Baek, J.-B. Nat. Commun. 2023, 14, 2319. doi: 10.1038/s41467-023-38050-2
[26]	Lee, J.-S.; Kim, S.; Kim, S.-H.; Baek, J.-H.; Seo, J.-M.; Lee, S.-J.; Li, C.-Q.; Guan, R.-N.; Jang, B.-J.; Han, G.-F.; Han, S.-S.; Baek, J.-B. Nat. Commun. 2025, 16, 5703. doi: 10.1038/s41467-025-60715-3
[27]	He, C.-L.; Li, Q.-D.; Zhang, X.-Y.; Lu, Y.-X.; Qiu, D.; Chen, Y.; Cui, X.-L. ACS Sustainable Chem. Eng. 2022, 10, 746. doi: 10.1021/acssuschemeng.1c05643
[28]	He, C.-L.; Hao, Z.-X.; Wang, L.-R.; Qiu, D.; Wang, M.-Y.; Chen, Y.; Cui, X.-L. ChemCatChem. 2023, e202201244.
[29]	He, C.-L.; Chen, Y.; Hao, Z.-X.; Wang, L.-R.; Wang, M.-Y.; Cui, X.-L. Small 2024, 20, e2309500.
[30]	Cao, N.; Chen, Z.; Zang, K.-T.; Xu, J.; Zhong, J.; Luo, J.; Xu, X.; Zheng, G.-F. Nat. Commun. 2019, 10, 2877. doi: 10.1038/s41467-019-10888-5 pmid: 31253834
[31]	Li, J.-L.; Zhang, M.; Guan, Z.-J.; Li, Q.-Y.; He, C.-Q.; Yang, J.-J. App. Catal. B: Environ. 2017, 206, 300. doi: 10.1016/j.apcatb.2017.01.025
[32]	Liang, J.-L.; Xu, Q.-H.; Teng, X.; Guan, W.-J.; Lu, C. Anal. Chem. 2020, 92, 1628. doi: 10.1021/acs.analchem.9b05156
[33]	Asahi, R.; Morikawa, T.; Ohwaki, T.; Aoki, K.; Taga, Y. Science 2001, 293, 269. doi: 10.1126/science.1061051 pmid: 11452117
[34]	Ding, Z.-P.; Sun, M.-X.; Liu, W.-Z.; Sun, W.-B.; Meng, X.-L.; Zheng, Y.-Q. Sep. Purif. Technol. 2021, 276, 119287. doi: 10.1016/j.seppur.2021.119287
[35]	Li, C.; Gu, M.-Z.; Gao, M.-M.; Liu, K.-N.; Zhao, X.-Y.; Cao, N.-W.; Feng, J.; Ren, Y.-M.; Wei, T.; Zhang, M.-Y. J. Colloid. Interf. Sci. 2022, 609, 341. doi: 10.1016/j.jcis.2021.11.180
[36]	Wang, J.-P.; Lin, W.; Ran, Y.; Cui, J.-Y.; Wang, L.; Yu, X.-L.; Zhang, Y.-H. J. Phys. Chem. C 2020, 124, 1253. doi: 10.1021/acs.jpcc.9b06450
[37]	Rychtowski, P.; Paszkiewicz, O.; Román-Martínez, M.-C.; Lillo-Ródenas, M.-Á.; Markowska-Szczupak, A.; Tryba, B. Molecules 2022, 27, 9032. doi: 10.3390/molecules27249032
[38]	Hurum, D.-C.; Agrios, A.-G.; Gray, K.-A.; Rajh, T.; Thurnauer, M.-C. J. Phys. Chem. B 2003, 107, 4545. doi: 10.1021/jp0273934
[39]	Howe, R.-F.; Grätzel, M. J. Phys. Chem. 1985, 89, 4495. doi: 10.1021/j100267a018
[40]	Zhang, X.; Wang, C.-H.; Guo, Y.-M.; Zhang, B.; Wang, Y.-T.; Yu, Y.-F. J. Mater. Chem. A 2022, 10, 6448. doi: 10.1039/D2TA00661H
[41]	Li, Y.-H.; Wu, X.-P.; Liu, C.; Wang, M.; Song, B.-T.; Yu, G.-Y.; Yang, G.; Hou, W.-H.; Gong, X.-Q.; Peng, L.-M. Acta Phys.-Chim. Sin. 2020, 36, 1905021.
[42]	Rutar, M.; Rozman, N.; Pregelj, M.; Bittencourt, C.; Cerc Korošec, R.; Sever Škapin, A.; Mrzel, A.; Škapin, S.-D.; Umek, P. Beilstein J. Nanotech. 2015, 6, 831. doi: 10.3762/bjnano.6.86
[43]	Zhang, Z.-Z.; Wang, X.-X.; Long, J.-L.; Gu, Q.; Ding, Z.-X.; Fu, X.-Z. J. Catal. 2010, 276, 201. doi: 10.1016/j.jcat.2010.07.033
[44]	Xu, Z.-F.; Yang, Z.-W.; Lu, H.; Zhu, J.-C.; Li, J.-L.; Fan, M.-H.; Zhao, Z.; Kong, X.-D.; Wang, K.; Geng, Z.-G. Nano Lett. 2024, 24, 11730. doi: 10.1021/acs.nanolett.4c03451
[45]	Ye, W.; Zhang, Y.; Chen, L.; Wu, F.-F.; Yao, Y.-H.; Wang, W.; Zhu, G.-P.; Jia, G.; Bai, Z.-C.; Dou, S.-X.; Gao, P.; Wang, N.-N.; Wang, G.-X. Angew. Chem. Int. Ed. 2024, 63, e202410105. doi: 10.1002/anie.v63.48
[46]	Yao, Y.; Zhu, S.-Q.; Wang, H.-J.; Li, H.; Shao, M.-H. J. Am. Chem. Soc. 2018, 140, 1496. doi: 10.1021/jacs.7b12101 pmid: 29320173
[47]	Coleman, M. M.; Lee, K. H.; Skrovanek, D. J.; Painter, P. C. Macromolecules 1986, 19, 2149. doi: 10.1021/ma00162a008
[48]	Xia, M.-K.; Mao, C.-L.; Gu, A.-L.; Tountas, A. A.; Qiu, C.-Y.; Wood, T. E.; Li, Y.-F.; Ulmer, U.; Xu, Y.-F.; Viasus, C. J.; Ye, J.; Qian, C.-X.; Ozin, G. Angew. Chem. Int. Ed. 2022, 61, e202110158. doi: 10.1002/anie.v61.1
[49]	Song, S.-X.; Wei, J.-Y.; He, X., Yan, G.-F.; Jiao, M.-Y.; Zeng, W.; Dai, F.-F.; Shi, M.-D. RSC Adv. 2021, 11, 35361. doi: 10.1039/D1RA07060F
[50]	Zhang, X.-R.; Zhu, X.-R.; Bo, S.-W.; Chen, C.; Cheng, K.; Zheng, J.-Y.; Li, S.; Tu, X.-J.; Chen, W.; Xie, C.; Wei, X.-X.; Wang, D.-D.; Liu, Y.-Y.; Chen, P.-S.; Jiang, S.-P.; Li, Y.-F.; Liu, Q.-H.; Li, C.-G.; Wang, S.-Y. Angew. Chem. Int. Ed. 2023, 62, e202305447. doi: 10.1002/anie.v62.33
[51]	Yang, S.-Y.; Zhang, W.-S.; Pan, G.-L.; Chen, J.-Y.; Deng, J.-Y.; Chen, K.; Xie, X.-L., Han, D.-X.; Dai, M.-J.; Niu, L. Angew. Chem. Int. Ed. 2023, 62, e202312076. doi: 10.1002/anie.v62.43
[52]	(a) Zhan, X.-R.; Zheng, J.-Y.; Lv, Y.-H.; Wang, S.-Y. Chem. J. Chinese Universities 2023, 44, 20220717.
	(b) Yuan, J.-L.; Hu, L.; Huang, J.; Chen, Y.-Q.; Qiao, S.-S.; Xie, H.-B. Appl. Catal. B: Environ. 2023, 339, 123146. doi: 10.1016/j.apcatb.2023.123146
[53]	Zhu, X.-R.; Zhou, X.-C.; Jing, Y.; Li, Y.-F. Nat. Commun. 2021, 12, 4080. doi: 10.1038/s41467-021-24400-5
[54]	Tricker, A.-W.; Hebisch, K.-L.; Buchmann, M.; Liu, Y.-H.; Rose, M.; Stavitski, E.; Medford, A.-J.; Hatzell, M.-C.; Sievers, C. ACS Energy Lett. 2020, 5, 3362. doi: 10.1021/acsenergylett.0c01895
[55]	Zhang, Y.-Z.; Chen, X.; Zhang, S.-Y.; Yin, L.-F.; Yang, Y. Chem. Eng. J. 2020, 401, 126033. doi: 10.1016/j.cej.2020.126033
[56]	Chen, C.; Zhu, X.-R.; Wen, X.-J.; Zhou, Y.-Y.; Zhou, L.; Li, H.; Tao, L.; Li, Q.-I.; Du, S.-Q.; Liu, T.-T.; Yan, D.-F.; Xie, C.; Zou, Y.-Q.; Wang, Y.-Y.; Chen, R.; Huo, J.; Li, Y.-F.; Cheng, J.; Su, H.; Zhao, X.; Cheng, W.-R.; Liu, Q.-H.; Lin, H.-Z.; Luo, J.; Chen, J.; Dong, M.-D.; Cheng, K.; Li, C.-G.; Wang, S.-Y. Nat. Chem. 2020, 12, 717. doi: 10.1038/s41557-020-0481-9 pmid: 32541948
[57]	Clark, S.-J.; Segall, M.-D.; Pickard, C.-J.; Hasnip, P.-J.; Probert, M. I. J.; Refson, K.; Payne, M. C. Z. Kristallogr. 2005, 220, 567.

常温常压下N₂、CO₂和H₂O体系TiO₂机械化学合成尿素的实验与理论研究

Mechanochemical Urea Synthesis Using Nitrogen, Water and Carbon Dioxide with TiO₂ under Mild Conditions: An Experimental and Theoretical Study

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常温常压下N2、CO2和H2O体系TiO2机械化学合成尿素的实验与理论研究