Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products

doi:10.1016/j.jechem.2022.01.023

Abstract

Abstract: Compared to single-atom catalysts, supported metal clusters can exhibit enhanced activity and desig-nated selectivity in heterogeneous catalysis due to their unique geometric and electronic features. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically investigated the potential of several Ni clusters supported on graphdiyne (Ni_x/GDY, x = 1-6) for CO₂ reduction reaction (CO₂RR). Our results revealed that, due to the strong interaction between Ni atoms and sp-hybridized C atoms, these supported Ni clusters on GDY exhibit high stabilities and excellent elec-tronic properties. In particular, according to the computed free energy profiles for CO₂RR on these Ni_x/ GDY systems, the anchored Ni₄ cluster was revealed to exhibit high CO₂RR catalytic activity with a small limiting potential and moderate kinetic barrier for C-C coupling, and CH₄, C₂H₅OH, and C₃H₇OH were identified as the main products, which can be attributed to its strong capacity for CO₂ activation due to its unique configuration and excellent electronic properties. Thus, by carefully controlling the precise numbers of atoms in sub-nano clusters, the spatially confined Ni clusters can perform as promising CO₂RR catalysts with high-efficiency and high-selectivity, which may provide a useful guidance to further develop novel and low-cost metal clusters-based catalysts for sustain CO₂ conversion to valuable chem-icals and fuels.

Key words: CO₂ reduction, Supported metal clusters, Graphdiyne, Multi-carbon products, Density functional theory

Meiqi Yang, Zhongxu Wang, Dongxu Jiao, Yu Tian, Yongchen Shang, Lichang Yin, Qinghai Cai, Jingxiang Zhao. Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO₂ electroreduction toward various multi-carbon products[J]. Journal of Energy Chemistry, 2022, 69(6): 456-465.

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References

[1] G.A. Olah, G.K.S.Prakash, A. Goeppert, J.Am. Chem. Soc. 133(2011) 12881-12898.
[2] Q. Lu, F. Jiao, Nano Energy 29 (2016) 439-456.
[3] M. Aresta, A. Dibenedetto, A. Angelini, Chem. Rev. 114(2014) 1709-1742.
[4] W. Zhang, Y. Hu, L. Ma, G. Zhu, Y. Wang, X. Xue, R. Chen, S. Yang, Z. Jin, Adv. Sci. 5(2018) 1700275.
[5] A.M. Appel, J.E. Bercaw, A.B. Bocarsly, H. Dobbek, D.L.DuBois, M. Dupuis, J.G. Ferry, E. Fujita, R. Hille, P.J.A. Kenis, C.A. Kerfeld, R.H. Morris, C.H.F. Peden, A.R. Portis, S.W. Ragsdale, T.B. Rauchfuss, J.N.H. Reek, L.C. Seefeldt, R.K. Thauer, G.L. Waldrop, Chem. Rev. 113(2013) 6621-6658.
[6] K.P. Kuhl, E.R. Cave, D.N. Abram, T.F. Jaramillo, Energy Environ. Sci. 5(2012) 7050-7059.
[7] D. Kim, C.S. Kley, Y. Li, P. Yang, P. Natl, Acad. Sci. USA 114 (2017) 10560-10565.
[8] B. Zhang, J. Zhang, J. Energy Chem. 26(2017) 1050-1066.
[9] Y. Hori, H. Wakebe, T. Tsukamoto, O. Koga, Electrochim. Acta 39 (1994) 1833-1839.
[10] A.A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, J.K. Nørskov, Energy Environ. Sci. 3(2010) 1311-1315.
[11] J. Qiao, Y. Liu, F. Hong, J. Zhang, Chem. Soc. Rev. 43(2014) 631-675.
[12] A. Vasileff, Y. Zheng, S.Z. Qiao, Adv. Energy Mater. 7(2017) 1700759.
[13] Y. Zheng, A. Vasileff, X. Zhou, Y. Jiao, M. Jaroniec, S.-Z.Qiao, J. Am. Chem. Soc. 141(2019) 7646-7659.
[14] Q. Wang, Y. Lei, D. Wang, Y. Li, Energy Environ. Sci. 12(2019) 1730-1750.
[15] Y. Wang, Y. Liu, W. Liu, J. Wu, Q. Li, Q. Feng, Z. Chen, X. Xiong, D. Wang, Y. Lei, Energy Environ. Sci. 13(2020) 4609-4624.
[16] W. Ma, H. Wan, L. Zhang, J. Zheng, Z. Zhou, J. Energy Chem.(2021), https://doi. org/10.1016/j.jechem.2021.08.041.
[17] A. Wang, J. Li, T. Zhang, Nat. Rev. Chem. 2(2018) 65-81.
[18] R. Xiao, K. Chen, X. Zhang, Z. Yang, G. Hu, Z. Sun, H. Cheng, F. Li, J. Energy Chem. 54(2021) 452-466.
[19] B. Qiao, A. Wang, X. Yang, L.F. Allard, Z. Jiang, Y. Cui, J. Liu, J. Li, T. Zhang, Nat. Chem. 3(2011) 634-641.
[20] Q. Zhang, J. Guan, Adv. Funct. Mater. 30(2020) 2000768.
[21] Y. Chen, S. Ji, C. Chen, Q. Peng, D. Wang, Y. Li, Joule 2 (2018) 1242-1264.
[22] C. Zhu, S. Fu, Q. Shi, D. Du, Y. Lin, Angew. Chem. Int. Ed. 56(2017) 13944-13960.
[23] L. Liu, D.M. Meira, R. Arenal, P. Concepcion, A.V. Puga, A. Corma, ACS Catal. 9(2019) 10626-10639.
[24] L. Wang, J. Diao, M. Peng, Y. Chen, X. Cai, Y. Deng, F. Huang, X. Qin, D. Xiao, Z. Jiang, N. Wang, T. Sun, X. Wen, H. Liu, D. Ma, ACS Catal. 11(2021) 11469-11477.
[25] M. Peng, C. Dong, R. Gao, D. Xiao, H. Liu, D. Ma, ACS Central Sci. 7(2021) 262-273.
[26] S. Yao, X. Zhang, W. Zhou, R. Gao, W. Xu, Y. Ye, L. Lin, X. Wen, P. Liu, B. Chen, E. Crumlin, J. Guo, Z. Zuo, W. Li, J. Xie, L. Lu, C.J. Kiely, L. Gu, C. Shi, J.A. Rodriguez, D. Ma, Science 357 (2017) 389-393.
[27] G. Zheng, L. Li, Z. Tian, X. Zhang, L. Chen, J. Energy Chem. 54(2021) 612-619.
[28] Y. Wang, J. Ma, X. Wang, Z. Zhang, J. Zhao, J. Yan, Y. Du, H. Zhang, D. Ma, ACS Catal. 11(2021) 11820-11830.
[29] S. Mitchell, J. Pérez-Ramírez, Nat. Rev. Mater. 6(2021) 969-985.
[30] Y. Feng, Z. Li, S. Li, M. Yang, R. Ma, J. Wang, J. Energy Chem. 66(2022) 493-501.
[31] J. Zhang, Y. Deng, X. Cai, Y. Chen, M. Peng, Z. Jia, Z. Jiang, P. Ren, S. Yao, J. Xie, D. Xiao, X. Wen, N. Wang, H. Liu, D. Ma, ACS Catal. 9(2019) 5998-6005.
[32] S. Tian, B. Wang, W. Gong, Z. He, Q. Xu, W. Chen, Q. Zhang, Y. Zhu, J. Yang, Q. Fu C. Chen, Y. Bu, L. Gu, X. Sun, H. Zhao, D. Wang, Y. Li, Nat. Commun. 12(2021) 3181.
[33] S. Ji, Y. Chen, Q. Fu, Y. Chen, J. Dong, W. Chen, Z. Li, Y. Wang, L. Gu, W. He, C. Chen, Q. Peng, Y. Huang, X. Duan, D. Wang, C. Draxl, Y. Li, J. Am. Chem.Soc. 139(2017) 9795-9798.
[34] C. Liu, B. Yang, E. Tyo, S. Seifert, J. DeBartolo, B. von Issendorff, P.Zapol, S. Vajda, L.A. Curtiss, J. Am. Chem. Soc. 137(2015) 8676-8679.
[35] T. Imaoka, Y. Akanuma, N. Haruta, S. Tsuchiya, K. Ishihara, T. Okayasu, W.-J.Chun, M. Takahashi, K. Yamamoto, Nat. Commun. 8(2017) 688.
[36] R. Wang, G. Liu, S. Kim, K. Bowen, X. Zhang, J. Energy Chem.(2021), https://doi. org/10.1016/j.jechem.2021.09.030.
[37] G. Luo, Y. Jing, Y. Li, J. Mater. Chem. A 8 (2020) 15809-15815.
[38] W. Rong, H. Zou, W. Zang, S. Xi, S. Wei, B. Long, J. Hu, Y. Ji, L. Duan, Angew. Chem. Int. Ed. 60(2021) 466-472.
[39] L. Kong, Z. Chen, Q. Cai, L. Yin, J. Zhao,Chinese Chem. Lett.(2021), https://doi. org/10.1016/j.cclet.2021.09.010.
[40] M. Li, Y. Cui, X. Zhang, Y. Luo, Y. Dai, Y. Huang, J. Phys. Chem.Lett. 11(2020) 8128-8137.
[41] G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, D. Zhu, Chem. Commun. 46(2010) 3256-3258.
[42] B. Li, C. Lai, M. Zhang, G. Zeng, S. Liu, D. Huang, L. Qin, X. Liu, H. Yi, F. Xu, N. An, L. Chen, Adv. Energy Mater. 10(2020) 2000177.
[43] Z. Zuo, Y. Li, Joule 3 (2019) 899-903.
[44] Y. Du, W. Zhou, J. Gao, X. Pan, Y. Li, Acc. Chem. Res. 53(2020) 459-469.
[45] X. Gao, H. Liu, D. Wang, J. Zhang, Chem. Soc. Rev. 48(2019) 908-936.
[46] G. Shi, Y. Xie, L. Du, Z. Fan, X. Chen, X. Fu, W. Xie, M. Wang, M. Yuan, Nano Energy 74 (2020) 104852.
[47] D.-H. Xing, C.-Q. Xu, Y.-G. Wang, J. Li, J. Phys. Chem. C 123 (2019) 10494-10500.
[48] D. Ma, Z. Zeng, L. Liu, Y. Jia, J. Energy Chem. 54(2021) 501-509.
[49] Z. Xiao, W. Zhao, X. Wu, C. Xing, J. Ji, J. Mao, Fuel 303 (2021) 121266.
[50] Y. Xue, B. Huang, Y. Yi, Y. Guo, Z. Zuo, Y. Li, Z. Jia, H. Liu, Y. Li, Nat. Commun. 9(2018) 1460.
[51] Q. Bing, W. Liu, W. Yi, J.-Y. Liu, J. Power Sources 413 (2019) 399-407.
[52] X. Zhang, C. Liu, Y. Zhao, L. Li, Y. Chen, F. Raziq, L. Qiao, S.-X.Guo, C. Wang, G.G. Wallace, A.M. Bond, J. Zhang, Appl. Catal. B-Environ. 291(2021) 120030.
[53] K.S. Joya, L. Sinatra, L.G. AbdulHalim, C.P. Joshi, M.N. Hedhili, O.M. Bakr, I. Hussain, Nanoscale 8 (2016) 9695-9703.
[54] M.-J.Sun, Z.-W. Gong, J.-D. Yi, T. Zhang, X. Chen, R. Cao, Chem. Commun. 56(2020) 8798-8801.
[55] G. Kresse, J. Hafner, Phys. Rev. B 47 (1993) 558-561.
[56] G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169-11186.
[57] P.E. Blöchl, Phys. Rev. B 50 (1994) 17953-17979.
[58] G. Kresse, D. Joubert, Phys. Rev. B 59 (1999) 1758-1775.
[59] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77(1996) 3865-3868.
[60] S. Grimme, J. Comput. Chem. 27(2006) 1787-1799.
[61] G.J. Martyna, M.L. Klein, M. Tuckerman, J. Chem. Phys. 97(1992) 2635-2643.
[62] G. Henkelman, B.P. Uberuaga, H. Jónsson, J. Chem. Phys. 113(2000) 9901-9904.
[63] J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, H. Jonsson, J. Phys. Chem. B 108 (2004) 17886-17892.
[64] Z. Feng, Y. Ma, Y. Li, R. Li, Y. Tang, X. Dai, Phys. Chem. Chem. Phys. 22(2020) 1493-1501.
[65] J. Xu, Q. Wan, M. Anpo, S. Lin, J. Phys. Chem. C 124 (2020) 6624-6633.
[66] G. Xu, R. Wang, Y. Ding, Z. Lu, D. Ma, Z. Yang, J. Phys. Chem. C 122 (2018) 23481-23492.
[67] X. Liu, Z. Wang, Y. Tian, J. Zhao, J. Phys. Chem. C 124 (2020) 3722-3730.
[68] X. Guo, S. Lin, J. Gu, S. Zhang, Z. Chen, S. Huang, ACS Catal. 9(2019) 11042-11054.
[69] X. Bai, Q. Li, L. Shi, X. Niu, C. Ling, J. Wang, Small 16 (2020) 1901981.
[70] G. Gao, Y. Jiao, E.R. Waclawik, A. Du, J. Am. Chem. Soc. 138 (2016) 6292-6297.
[71] S. Hu, W.-X. Li, Science 374 (2021) 1360-1365.
[72] K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T.A. Arias, R.G. Hennig, J. Chem. Phys. 140(2014) 084106.
[73] S. Tang, X. Zhou, S. Zhang, X. Li, T. Yang, W. Hu, J. Jiang, Y. Luo, ACS Appl. Mater. Inter. 11(2019) 906-915.
[74] J.H. Montoya, A.A. Peterson, J.K. Nørskov, ChemCatChem 5 (2013) 737-742.
[75] G. Zhu, Y. Li, H. Zhu, H. Su, S.H. Chan, Q. Sun, ACS Catal. 6(2016) 6294-6301.
[76] Y. Li, H. Su, S.H. Chan, Q. Sun, ACS Catal. 5(2015) 6658-6664.
[77] H. Dong, Y. Li, D.-E. Jiang, J. Phys. Chem. C 122 (2018) 11392-11398.
[78] C. Ling, Q. Li, A. Du, J. Wang, ACS Appl. Mater. Inter. 10(2018) 36866-36872.
[79] S. Back, J. Lim, N.-Y.Kim, Y.-H. Kim, Y. Jung, Chem. Sci. 8(2017) 1090-1096.
[80] M. Gattrell, N. Gupta, A. Co, J. Electroanal. Chem. 594(2006) 1-19.
[81] W. Pei, S. Zhou, J. Zhao, X. Xu, Y. Du, S.X. Dou, Nano Energy 76 (2020) 105049.

Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO₂ electroreduction toward various multi-carbon products

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