Citation: Jiazhi Wang, Kai Li, Qi Hao, Dongxue Liu, Xinbo Zhang. Electroreduction NO to NH₃ over single metal atom anchored on pyrrole type defective graphene: A DFT study[J]. Chinese Chemical Letters, ;2023, 34(5): 107567. doi: 10.1016/j.cclet.2022.05.081 shu

Electroreduction NO to NH₃ over single metal atom anchored on pyrrole type defective graphene: A DFT study

Jiazhi Wang ^{a, b} ,
Kai Li ^a ,
Qi Hao ^{a, c} ,
Dongxue Liu ^c ,
Xinbo Zhang ^{a, b, *,}

a.
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
b.
University of Science and Technology of China, Hefei 230026, China
c.
Key Laboratory of Automobile Materials, Ministry of Education, Jilin University, Changchun 130022, China

xbzhang@ciac.ac.cn

Received Date: 30 April 2022
Revised Date: 5 May 2022
Accepted Date: 26 May 2022
Available Online: 29 May 2022

Figures(5)

Electrochemical is considered an attractive approach to recycling the pollution NO (NORR) and producing the valuable NH₃, which could simultaneously solve the two challenging problems, i.e., NO removal and NH₃ synthesis. Current research efforts focus less on NORR due to the lack of effective catalysts. Herein, based on DFT calculation, we try to explore effective pyrrole-type TM-N₄ (TM = V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Ta) catalysts for achieving the direct NORR. Among the investigated systems, Fe-N₄ exhibits excellent catalytic activity and high NH₃ selectivity. Moreover, the free energy of adsorption of N^* has been proposed as a descriptor to predict and screen the effective TM-N₄ catalyst for NORR and the crystal orbital halmilton populations (COHP) is used to describe the intrinsic relationship between metal atoms and the adsorption free energy of N^* intermediate. This work has provided a theoretical picture of TM-N₄ catalyzing NO to NH₃, which will establish guidelines for the rational design of NORR catalysts and other electrochemical reactions.
- DFT calculation,
- Pyrrole-type,
- Descriptor,
- NORR,
- COHP
1. [1]
  K. Li, D.J. Jacob, H. Liao, et al., Nat. Geosci. 12 (2019) 906–910. doi: 10.1038/s41561-019-0464-x
2. [2]
  H. He, Y. Wang, Q. Ma, et al., Sci. Rep. 4 (2014) 4172. doi: 10.1038/srep04172
3. [3]
  Z. Liu, S. Ihl Woo, Catal. Rev. 48 (2006) 43–89. doi: 10.1080/01614940500439891
4. [4]
  C. Liu, J.W. Shi, C. Gao, C. Niu, Appl. Catal. A 522 (2016) 54–69. doi: 10.1016/j.apcata.2016.04.023
5. [5]
  L. Han, S. Cai, M. Gao, et al., Chem. Rev. 19 (2019) 10916–10976. doi: 10.1021/acs.chemrev.9b00202
6. [6]
  J.H. Montoya, C. Tsai, A. Vojvodic, J.K. Nørskov, ChemSusChem 8 (2015) 2180–2186. doi: 10.1002/cssc.201500322
7. [7]
  C. Ling, X. Niu, Q. Li, A. Du, J. Wang, J. Am. Chem. Soc. 140 (2018) 14161–14168. doi: 10.1021/jacs.8b07472
8. [8]
  K. Chu, Y. Luo, P. Shen, et al., Adv. Energy Mater. 12 (2022) 2103022. doi: 10.1002/aenm.202103022
9. [9]
  Y. Yang, Y. Wang, X. Wang, et al., Adv. Mater. Interfaces 9 (2022) 2101842. doi: 10.1002/admi.202101842
10. [10]
  L. Zhang, J. Liang, Y. Wang, et al., Angew. Chem. Int. Ed. 60 (2021) 25263–25268. doi: 10.1002/anie.202110879
11. [11]
  Z. Wang, J. Zhao, J. Wang, C.R. Cabrera, Z. Chen, J. Mater. Chem. A 6 (2018) 7547–7556. doi: 10.1039/C8TA00875B
12. [12]
  H. Niu, Z. Zhang, X. Wang, et al., Small 17 (2021) e2102396. doi: 10.1002/smll.202102396
13. [13]
  H. Fei, J. Dong, M.J. Arellano-Jimenez, et al., Nat. Commun. 6 (2015) 8668. doi: 10.1038/ncomms9668
14. [14]
  T. Mineva, I. Matanovic, P. Atanassov, et al., ACS Catal. 9 (2019) 9359–9371. doi: 10.1021/acscatal.9b02586
15. [15]
  I. Vinogradov, S. Singh, H. Lyle, et al., Nat. Mater. 21 (2022) 88–94. doi: 10.1038/s41563-021-01118-9
16. [16]
  S. Chen, W.H. Li, W. Jiang, et al., Angew. Chem. Int. Ed. 61 (2022) e202114450.
17. [17]
  M. Li, H. Wang, W. Luo, et al., Adv. Mater. 32 (2020) e2001848. doi: 10.1002/adma.202001848
18. [18]
  L. Zhong, L. Zhang, S. Li, ACS Mater. Lett. 3 (2020) 110–120.
19. [19]
  S. Ding, Z. Lyu, H. Zhong, et al., Small 17 (2021) e2004454. doi: 10.1002/smll.202004454
20. [20]
  L. Zong, K. Fan, W. Wu, et al., Adv. Funct. Mater. 31 (2021) 2104864. doi: 10.1002/adfm.202104864
21. [21]
  J. Li, Y.F. Jiang, Q. Wang, et al., Nat. Commun. 12 (2021) 6806. doi: 10.1038/s41467-021-27143-5
22. [22]
  L. Yan, L. Xie, X.L. Wu, et al., Carbon Energy 3 (2021) 856–865. doi: 10.1002/cey2.135
23. [23]
  R. Christensen, H.A. Hansen, C.F. Dickens, J.K. Nørskov, T. Vegge, J. Phys. Chem. C 120 (2016) 24910–24916. doi: 10.1021/acs.jpcc.6b09141
24. [24]
  J. Zhao, Z. Chen, J. Am. Chem. Soc. 139 (2017) 12480–12487. doi: 10.1021/jacs.7b05213
25. [25]
  W. Yang, Z. Gao, X. Liu, et al., Fuel 243 (2019) 262–270. doi: 10.1016/j.fuel.2019.01.125
26. [26]
  Q. Wu, W. Wei, X. Lv, et al., J. Phys. Chem. C 123 (2019) 31043–31049. doi: 10.1021/acs.jpcc.9b08827
27. [27]
  J. Long, S. Chen, Y. Zhang, et al., Angew. Chem. Int. Ed. 59 (2020) 9711–9718. doi: 10.1002/anie.202002337
28. [28]
  Q. Wu, H. Wang, S. Shen, et al., J. Mater. Chem. A 9 (2021) 5434–5441. doi: 10.1039/D0TA11209G
29. [29]
  J.C. Liu, X.L. Ma, Y. Li, et al., Nat. Commun. 9 (2018) 1610. doi: 10.1038/s41467-018-03795-8
30. [30]
  C. Wei, Y. Sun, G.G. Scherer, et al., J. Am. Chem. Soc. 142 (2020) 7765–7775. doi: 10.1021/jacs.9b12005
1. [1]
  Gao-Nan Li , Cheng-Wei Gao , Hui Xie , Hao-Hua Chen , Dong Liu , Wei Sun , Guang-Ying Chen , Zhi-Gang Niu . New luminescent cyclometalated iridium(III) complexes containing fluorinated phenylisoquinoline-based ligands:Synthesis, structures, photophysical properties and DFT calculations. Chinese Chemical Letters, 2016, 27(03): 428-432. doi: 10.1016/j.cclet.2015.12.007
2. [2]
  ZHAO Pu-Su , JING Long , LI Yu-Feng , ZHU Yuan , WANG Jing , JIAN Fang-Fang . Comparative Studies on Two 1,8-Naphthalimide Derivatives with Experimental and Theoretical Methods. Chinese Journal of Structural Chemistry, 2014, 33(5): 676-686.
3. [3]
  KANG Li-Ju , CHEN Jin , TENG Teng , CHEN Xu-Lin , YU Rong-Min , LU Can-Zhong . Synthesis, Crystal Structure and Photoluminescence of a Cuprous Dimer with Tetrakis(pyrazol-i-yl)borate Linker. Chinese Journal of Structural Chemistry, 2015, 34(11): 1761-1767. doi: 10.14102/j.cnki.0254-5861.2011-0763
4. [4]
  XIAO Guang-Can . A New Inorganic-organic Hybrid Based on Biisoquinoline and Hexachloridostannate: Structure, Photoluminescence, Electrochemical Behavior and Theoretical Study. Chinese Journal of Structural Chemistry, 2014, 33(11): 1689-1696. doi: 10.14102/j.cnki.0254-5861.2011-0466
5. [5]
  WU Qi-Qi , HUANG Pan , FAN Lin-Tao , LI Min , CHEN Zhi-Rong , LI Yi , LI Hao-Hong . Structures, Properties and Theoretical Studies on Two Viologen/Iodoargentate Supramolecular Hybrids. Chinese Journal of Structural Chemistry, 2016, 35(11): 1637-1644. doi: 10.14102/j.cnki.0254-5861.2011-1199
6. [6]
  Qi Shi , Lingyun Dong , Ying Wang . Evaluating refractive index and birefringence of nonlinear optical crystals: Classical methods and new developments. Chinese Journal of Structural Chemistry, 2023, 42(1): 100017-100017. doi: 10.1016/j.cjsc.2023.100017
7. [7]
  WU Xiu-Juan , CHEN Zhi-Rong . Two New Low Dimensional Lead(Ⅱ) Diiodide Complexes by Introducing Carbonyls on 1,10-Phenanthroline: a Combined Experimental and Theoretical Study. Chinese Journal of Structural Chemistry, 2014, 33(8): 1164-1170.
8. [8]
  Juanjuan Qi , Juzhe Liu , Fengbin Sun , Taobo Huang , Jun Duan , Wen Liu . High active amorphous Co(OH)₂ nanocages as peroxymonosulfate activator for boosting acetaminophen degradation and DFT calculation. Chinese Chemical Letters, 2021, 32(5): 1814-1818. doi: 10.1016/j.cclet.2020.11.026
9. [9]
  Hui-Dong REN , Kang-Ming LI , Yang-Jie YI , Man WANG , Jiao YE , Ai-Xi HU , Yun CHEN , Xiao-Ming OU , Jian-Ming LI . Synthesis, Crystal Structure and DFT Calculation of 2-Methoxyimino Phenylacetate Derivatives Containing 1, 3, 4-Oxadiazole Ring. Chinese Journal of Structural Chemistry, 2021, 40(12): 1647-1654. doi: 10.14102/j.cnki.0254-5861.2011-3292
10. [10]
  Xiaohui Tian , Haitao Sun , Qisheng Zhang , Chihaya Adachi . Theoretical predication for transition energies of thermally activated delayed fluorescence molecules. Chinese Chemical Letters, 2016, 27(8): 1445-1452. doi: 10.1016/j.cclet.2016.07.017
11. [11]
  Yue Liu , Long Chen , Xiaona Liu , Tianwei Qian , Meng Yao , Wen Liu , Haodong Ji . Tuning band structure of graphitic carbon nitride for efficient degradation of sulfamethazine: Atmospheric condition and theoretical calculation. Chinese Chemical Letters, 2022, 33(3): 1385-1389. doi: 10.1016/j.cclet.2021.08.061
12. [12]
  TONG Yi-Ping , ZHENG Xiao-Dan , LI Jia-Jia , LIN Yan-Wen , LUO Guo-Tian . A Tetradecanuclear Polyoxofluorovanadate Cluster Compound with 1-Methylimidazole Possessing Ring-like[V₁₀O₂₀] Ladder Core and Unusual Electronic Configuration: Synthesis, Structure and Theoretical Calculation. Chinese Journal of Inorganic Chemistry, 2019, 35(6): 1093-1100. doi: 10.11862/CJIC.2019.121
13. [13]
  JIA Ji-Hui , KANG Li-Ju , YU Rong-Min , LU Can-Zhong . Synthesis, Crystal Structure and Photoluminescence of a Dinuclear Cuprous Complex with Thiocyanate Bridges^①. Chinese Journal of Structural Chemistry, 2016, 35(10): 1593-1599. doi: 10.14102/j.cnki.0254-5861.2011-1192
14. [14]
  Zhu Yaodong , Qian Qinfeng , Fan Guozheng , Zhu Zhili , Wang Xin , Li Zhaosheng , Zou Zhigang . Insight into the influence of high temperature annealing on the onset potential of Ti-doped hematite photoanodes for solar water splitting. Chinese Chemical Letters, 2018, 29(6): 791-794. doi: 10.1016/j.cclet.2018.01.022
15. [15]
  Li Han , Hong Xin . Computational studies of cinchona alkaloid-catalyzed asymmetric Michael additions. Chinese Chemical Letters, 2018, 29(11): 1585-1590. doi: 10.1016/j.cclet.2018.01.030
16. [16]
  Ma Mingfeng , Chen Long , Zhao Jingzhu , Liu Wen , Ji Haodong . Efficient activation of peroxymonosulfate by hollow cobalt hydroxide for degradation of ibuprofen and theoretical study. Chinese Chemical Letters, 2019, 30(12): 2191-2195. doi: 10.1016/j.cclet.2019.09.031
17. [17]
  Qiao Wenzhu , Zhang Peixu , Sun Lixiang , Ma Songmei , Xu Wenlong , Xu Shengguang , Niu Yuzhong . Adsorption performance and mechanism of Schiff base functionalized polyamidoamine dendrimer/silica for aqueous Mn(Ⅱ) and Co(Ⅱ). Chinese Chemical Letters, 2020, 31(10): 2742-2746. doi: 10.1016/j.cclet.2020.04.036
18. [18]
  Li ZHANG , Chang JIANG , Lin-Feng GUO , Xiao-Ling ZHANG , Xiong-Qiang LIN , Jie KANG , Wei-Ming SUN . Synthesis, Characterization, Antitumor Activity, and Theoretical Calculations of Co(Ⅱ) Complex Based on Pyridine-2, 6-dicarboxylic Acid. Chinese Journal of Inorganic Chemistry, 2021, 37(2): 368-374. doi: 10.11862/CJIC.2021.027
19. [19]
  Yu Chen , Xiao Zhang , Fang Liu , Gucheng He , Ju Zhang , K.N. Houk , Amos B. Smith Ⅲ , Yong Liang . The role of CuI in the siloxane-mediated Pd-catalyzed cross-coupling reactions of aryl iodides with aryl lithium reagents. Chinese Chemical Letters, 2021, 32(1): 441-444. doi: 10.1016/j.cclet.2020.05.009
20. [20]
  Kuanda Xu , Shisheng Zheng , Yang Li , Honghao Chu , Qi Xiong , Zongwei Mei , Qinghe Zhao , Luyi Yang , Shunning Li , Feng Pan . Constructing low-valent Ni nanoparticles for highly selective CO₂ reduction. Chinese Chemical Letters, 2022, 33(1): 424-427. doi: 10.1016/j.cclet.2021.07.016

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沈阳化工大学材料科学与工程学院沈阳 110142

Electroreduction NO to NH3 over single metal atom anchored on pyrrole type defective graphene: A DFT study

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通讯作者: 陈斌, bchen63@163.com

Electroreduction NO to NH₃ over single metal atom anchored on pyrrole type defective graphene: A DFT study