J. Mater. Sci. Technol. ›› 2021, Vol. 77: 244-251.DOI: 10.1016/j.jmst.2020.09.048
• Research Article • Previous Articles Next Articles
Lakshitha Jasin Arachchigea,b, Yongjun Xua, Zhongxu Daic,*, Xiao Li Zhangd, Feng Wangb, Chenghua Suna,b,**(
)
Received:2020-07-29
Revised:2020-09-19
Accepted:2020-09-19
Published:2021-06-30
Online:2020-11-22
Contact:
Zhongxu Dai,Chenghua Sun
About author:** School of Chemical Engineering and Energy Technol-ogy, Dongguan University of Technology, Dongguan 523808, China. E-mail address: chenghuasun@swin.edu.au (C. Sun).Lakshitha Jasin Arachchige, Yongjun Xu, Zhongxu Dai, Xiao Li Zhang, Feng Wang, Chenghua Sun. Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction[J]. J. Mater. Sci. Technol., 2021, 77: 244-251.
Fig. 1. (a) The comparison of N2 and H adsorption energies on TM2@GDY. (b) The change in Gibbs free energies (ΔG) for selected elementary steps of the reaction.
Fig. 2. The end-on (a), (c) and side-on (b), (d) N2 adsorption models on GDY 2 × 2 supercell. The corresponding charge density fluctuation at the catalytic site upon N2 adsorption given in blue circles. Charge accumulation and depletion shown in blue and red, respectively.
Fig. 3. Partial density of states (PDOS) of (a) Co and Ni atoms and (b) two Mo atoms at two different N2 adsorption configurations, with d-band centre (εd) shown in unit of eV.
Fig. 4. The density of states (DOS) of free, side-on adsorbed and end-on adsorbed N2 on CoNi@GDY and Mo2@GDY.
Fig. 5. The Gibbs free energy diagrams of distal (a) and alternating (b) reaction mechanisms and corresponding DFT optimized geometries of each elementary step (c). * refers to the adsorption site.
Fig. 6. The Gibbs free energy diagrams of consecutive (a) and enzymatic (b) reaction mechanisms and their corresponding DFT optimized geometries (c). * refers to the adsorption site.
Fig. 7. The Bader charges fluctuation during the (a) distal reaction mechanism of CoNi@GDY and (b) consecutive reaction mechanism of Mo2@GDY.
Fig. 8. Ab-initio molecular dynamics simulations (AIMD) of (a) CoNi@GDY and (b) Mo2@GDY at the temperature of 400 K. (A high-resolution version of this figure available in supplementary information.).
| [1] |
J.H. Montoya, C. Tsai, A. Vojvodic, J.K. Norskov, ChemSusChem 8 (2015) 2180-2186.
DOI URL PMID |
| [2] |
F. Zhou, L.M. Azofra, M. Ali, M. Kar, A.N. Simonov, C. McDonnell-Worth, C. Sun, X. Zhang, D.R. MacFarlane, Energy Environ. Sci. 10 (2017) 2516-2520.
DOI URL |
| [3] |
S.L. Foster, S.I.P. Bakovic, R.D. Duda, S Maheshwari, R.D. Milton, S.D. Minteer, M.J. Janik, J.N. Renner, L.F. Greenlee, Nat. Catal. 1 (2018) 490-500.
DOI URL |
| [4] |
A. Vojvodic, A.J. Medford, F. Studt, F. Abild-Pedersen, T.S. Khan, T. Bligaard, J.K. Nørskov, Chem. Phys. Lett. 598 (2014) 108-112.
DOI URL |
| [5] |
J.W. Erisman, M.A. Sutton, J. Galloway, Z. Klimont, W. Winiwarter, Nat. Geosci. 1 (2008) 636-639.
DOI URL |
| [6] |
D.E. Canfield, A.N. Glazer, P.G. Falkowski, Science 330 (2010) 192-196.
DOI URL |
| [7] |
A. Klerke, C.H. Christensen, J.K. Nørskov, T. Vegge, J. Mater. Chem. 18 (2008) 2304-2310.
DOI URL |
| [8] |
Q. Li, L. He, C. Sun, X. Zhang, J. Phys. Chem. C 121 (2017) 27563-27568.
DOI URL |
| [9] |
Q. Li, S. Qiu, L. He, X. Zhang, C. Sun, Phys. Chem. Chem. Phys. 20 (2018) 23338-23343.
DOI URL |
| [10] | Y. Qiu, X. Peng, F. Lü, Y. Mi, L. Zhuo, J. Ren, X. Liu, J. Luo, Chem. Asian J. 14 (2019) 2770-2779. |
| [11] | L.M. Azofra, C. Sun, L. Cavallo, D.R. MacFarlane, Chemistry 23 (2017) 8275-8279. |
| [12] |
Q. Li, S. Qiu, C. Liu, M. Liu, L. He, X. Zhang, C. Sun, J. Phys. Chem. C 123 (2019) 2347-2352.
DOI URL |
| [13] |
M. Yao, Z. Shi, P. Zhang, W.-J. Ong, J. Jiang, W.-Y. Ching, N. Li, ACS Appl. Nano Mater. 3 (2020) 9870-9879.
DOI URL |
| [14] |
X. Liu, Y. Jiao, Y. Zheng, M. Jaroniec, S.-Z. Qiao, J. Am. Chem. Soc. 141 (2019) 9664-9672.
DOI URL |
| [15] |
Z.W. Chen, J.M. Yan, Q. Jiang, Small Methods 3 (2018), 1800291.
DOI URL |
| [16] |
D. Ma, Z. Zeng, L. Liu, X. Huang, Y. Jia, J. Phys. Chem. C 123 (2019) 19066-19076.
DOI URL |
| [17] |
W. Yang, H. Huang, X. Ding, Z. Ding, C. Wu, I.D. Gates, Z. Gao, Electrochim. Acta 335 (2020), 135667.
DOI URL |
| [18] |
T. He, A.R. Puente Santiago, A. Du, J. Catal. 388 (2020) 77-83.
DOI URL |
| [19] |
L.Jasi. Arachchige, Y. Xu, Z. Dai, X. Zhang, F. Wang, C. Sun, J. Phys. Chem. C 124 (2020) 15295-15301.
DOI URL |
| [20] |
Y. Yang, J. Liu, Z. Wei, S. Wang, J. Ma, ChemCatChem 11 (2019) 2821-2827.
DOI URL |
| [21] |
C. Ling, X. Bai, Y. Ouyang, A. Du, J. Wang, J. Phys. Chem. C 122 (2018) 16842-16847.
DOI URL |
| [22] |
X. Guo, S. Huang, Electrochim. Acta 284 (2018) 392-399.
DOI URL |
| [23] |
T. Di, L. Zhang, B. Cheng, J. Yu, J. Fan, J. Mater. Sci. Technol. 56 (2020) 170-178.
DOI URL |
| [24] |
M.-S. Chae, T.H. Lee, K.R. Son, T.H. Park, K.S. Hwang, T.G. Kim, J. Mater. Sci. Technol. 40 (2020) 72-80.
DOI URL |
| [25] |
C. Liu, Q. Li, J. Zhang, Y. Jin, D.R. MacFarlane, C. Sun, J. Mater. Chem. A 7 (2019) 4771-4776.
DOI URL |
| [26] |
C. Liu, Q. Li, J. Zhang, Y. Jin, D.R. MacFarlane, C. Sun, J. Phys. Chem. C 122 (2018) 25268-25273.
DOI URL |
| [27] |
L.M. Azofra, N. Li, D.R. MacFarlane, C. Sun, Energy Environ. Sci. 9 (2016) 2545-2549.
DOI URL |
| [28] |
L.R. Johnson, S. Sridhar, L. Zhang, K.D. Fredrickson, A.S. Raman, J. Jang, C. Leach, A. Padmanabhan, C.C. Price, N.C. Frey, A. Raizada, V. Rajaraman, S.A. Saiprasad, X. Tang, A. Vojvodic, ACS Catal. 10 (2020) 253-264.
DOI URL |
| [29] |
P. Kuang, J. Low, B. Cheng, J. Yu, J. Fan, J. Mater. Sci. Technol. 56 (2020) 18-44.
DOI URL |
| [30] |
N. Zhao, F. Zhang, F. Zhan, D. Yi, Y. Yang, W. Cui, X. Wang, J. Mater. Sci. Technol. 67 (2020) 156-164.
DOI URL |
| [31] |
B. Huang, N. Li, W.-J. Ong, N. Zhou, J. Mater. Chem. A 7 (2019) 27620-27631.
DOI URL |
| [32] |
R. Zhang, L. Jiao, W. Yang, G. Wan, H.-L. Jiang, J. Mater. Chem. A 7 (2019) 26371-26377.
DOI URL |
| [33] |
Y. Gao, Z. Cai, X. Wu, Z. Lv, P. Wu, C. Cai, ACS Catal. 8 (2018) 10364-10374.
DOI URL |
| [34] |
Y. Xue, B. Huang, Y. Yi, Y. Guo, Z. Zuo, Y. Li, Z. Jia, H. Liu, Y. Li, Nat. Commun. 9 (2018) 1460.
DOI URL |
| [35] |
X.-Q. Han, Z.-L. Lang, L.-K. Yan, W. Guan, C.-G. Ci, Z.-M. Su, Adv. Theory Simul. 2 (2019), 1900132.
DOI URL |
| [36] |
Z. Feng, Y. Tang, W. Chen, Y. Li, R. Li, Y. Ma, X. Dai, Phys. Chem. Chem. Phys. 22 (2020) 9216-9224.
DOI URL |
| [37] |
L. Li, W. Qiao, H. Bai, Y. Huang, RSC Adv. 10 (2020) 16709-16717.
DOI URL |
| [38] |
Y. Li, L. Xu, H. Liu, Y. Li, Chem. Soc. Rev. 43 (2014) 2572-2586.
DOI URL |
| [39] |
X. Chen, W.-J. Ong, Z. Kong, X. Zhao, N. Li, Sci. Bull. 65 (2020) 45-54.
DOI URL |
| [40] |
S. Liu, Y. Liu, X. Gao, Y. Tan, Z. Shen, M. Fan, Appl. Surf. Sci. 500 (2020), 144032.
DOI URL |
| [41] |
Y. Tan, Y. Xu, Z. Ao, Phys. Chem. Chem. Phys. 22 (2020) 13981-13988.
DOI URL |
| [42] |
J. Zhao, Z. Chen, J. Am. Chem. Soc. 139 (2017) 12480-12487.
DOI URL |
| [43] |
M. Li, Y. Cui, X. Zhang, Y. Luo, Y. Dai, Y. Huang, J. Phys. Chem. Lett. 11 (2020) 8128-8137.
DOI URL |
| [44] |
G. Kresse, J. Hafner, Phys. Rev. B 47 (1993) 558-561.
DOI URL |
| [45] |
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865-3868.
DOI URL |
| [46] |
G. Kresse, D. Joubert, Phys. Rev. B 59 (1999) 1758-1775.
DOI URL |
| [47] |
S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 132 (2010), 154104.
DOI URL |
| [48] |
E. Sanville, S.D. Kenny, R. Smith, G. Henkelman, J. Comput. Chem. 28 (2007) 899-908.
URL PMID |
| [49] |
W. Tang, E. Sanville, G. Henkelman, J. Phys.-Condens. Matter 21 (2009), 084204.
DOI URL |
| [50] |
J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, H. Jónsson, J. Phys. Chem. B 108 (2004) 17886-17892.
DOI URL |
| [51] |
A.A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, J.K. Nørskov, Energy Environ. Sci. 3 (2010) 1311-1315.
DOI URL |
| [52] | NIST Chemistry Webbook, https://webbook.nist.gov/chemistry/. |
| [53] |
G.J. Martyna, M.L. Klein, M. Tuckerman, J. Chem. Phys. 97 (1992) 2635-2643.
DOI URL |
| [54] |
E. Skúlason, T. Bligaard, S. Gudmundsdóttir, F. Studt, J. Rossmeisl, F. Abild-Pedersen, T. Vegge, H. Jónsson, J.K. Nørskov, Phys. Chem. Chem. Phys. 14 (2012) 1235-1245.
DOI URL PMID |
| [55] |
L. Zhang, J.M.T.A. Fischer, Y. Jia, X. Yan, W. Xu, X. Wang, J. Chen, Y. Wu, D. Yang, H. Liu, L. Zhuang, M. Hankel, D.J. Searles, K. Huang, S. Feng, C.L. Brown, X. Yao, J. Am. Chem. Soc. 140 (2018) 10757-10763.
DOI URL |
| [56] |
J. Wang, Z. Huang, W. Liu, C. Chang, H. Tang, Z. Li, W. Chen, C. Jia, T. Yao, S. Wei, Y. Wu, Y. Li, J. Am. Chem. Soc. 139 (2017) 17281-17284.
DOI URL |
| [57] |
W. Ren, X. Tan, W. Yang, C. Jia, S. Xu, K. Wang, S.C. Smith, C. Zhao, Angew. Chem. -Int. Edit. 58 (2019) 6972-6976.
DOI URL |
| [58] |
C. Ling, Y. Ouyang, Q. Li, X. Bai, X. Mao, A. Du, J. Wang, Small Methods 3 (2019), 1800376.
DOI URL |
| [59] |
J.G. Howalt, T. Bligaard, J. Rossmeisl, T. Vegge, Phys. Chem. Chem. Phys. 15 (2013) 7785-7795.
DOI URL PMID |
| [60] | B. Hammer, J. Nørskov, Adv. Catal.: Impact of Surface Science on Catalysis 45 (2001) 71-129. |
| [61] |
B. Hammer, J.K. Norskov, Nature 376 (1995) 238-240.
DOI URL |
| [62] |
C. Choi, S. Back, N.-Y. Kim, J. Lim, Y.-H. Kim, Y. Jung, ACS Catal. 8 (2018) 7517-7525.
DOI URL |
| [63] |
Q. Li, C. Liu, S. Qiu, F. Zhou, L. He, X. Zhang, C. Sun, J. Mater. Chem. A 7 (2019) 21507-21513.
DOI URL |
| [64] |
Z. Guo, S. Qiu, H. Li, Y. Xu, S.J. Langford, C. Sun, Phys. Chem. Chem. Phys. 22 (2020) 21761-21767.
DOI URL |
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