Citation: Xiao-Ming Cao, Haijin Zhou, Liyang Zhao, Xuning Chen, Peijun Hu. Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study[J]. Chinese Chemical Letters, ;2021, 32(6): 1972-1976. doi: 10.1016/j.cclet.2020.09.015 shu

Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study

Xiao-Ming Cao ^{a, *,} ,
Haijin Zhou ^a ,
Liyang Zhao ^a ,
Xuning Chen ^a ,
Peijun Hu ^{a, b}

a.
Joint International Research Laboratory for Precision Chemistry and Molecular Engineering, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China
b.
School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, United Kingdom

xmcao@ecust.edu.cn

Received Date: 19 June 2020
Revised Date: 31 July 2020
Accepted Date: 9 September 2020
Available Online: 10 September 2020

Figures(3)

Methane (CH₄) controllable activation is the key process for CH₄ upgrading, which is sensitive to the surface oxygen species. The high thermal conductivity and superb thermal stability of the hexagonal boron nitride (h-BN) sheet makes a single transition metal atom doped hexagonal boron nitride monolayer (TM-BN) possible to be a promising material for catalyzing methane partial oxidation. The performances of 24 TM-BNs for CH₄ activation are systematically investigated during the CH₄ oxidation by means of first-principles computation. The calculation results unravel the periodic variation trends for the stability of TM-BN, the adsorption strength and the kind of O₂ species, and the resulting CH₄ activation performance on TM-BNs. The formed peroxide O₂^2- of which the O—O bond could be broken and O^- anions are found to be reactive oxygen species for CH₄ activation under the mild conditions. It is found that the redox potential of TM center, including its valence electron number, coordination environment, and the work function of TM-BN, is the underlying reason for the formation of different oxygen species and the resulting activity for CH₄ oxidative dehydrogenation.
- Boron nitride monolayer,
- Density functional theory,
- Methane activation,
- Surface reactive oxygen species,
- Transition metal center
1. [1]
  P. Tang, Q. Zhu, Z. Wu, D. Ma, Energy Environ. Sci. 7 (2014) 2580-2591. doi: 10.1039/C4EE00604F
2. [2]
  C. Mesters, Annu. Rev. Chem. Biomol. Eng. 7 (2016) 223-238. doi: 10.1146/annurev-chembioeng-080615-034616
3. [3]
  H. Schwarz, Angew. Chem. Int. Ed. 50 (2011) 10096-10115. doi: 10.1002/anie.201006424
4. [4]
  S.J. Blanksby, G.B. Ellison, Acc. Chem. Res. 36 (2003) 255-263. doi: 10.1021/ar020230d
5. [5]
  C. Hammond, S. Conrad, I. Hermans, ChemSusChem 5 (2012) 1668-1686. doi: 10.1002/cssc.201200299
6. [6]
  J.A. Labinger, ChemInform 220 (2004) 27-35.
7. [7]
  R. Horn, R. Schlögl, Catal. Lett. 145 (2015) 23-39. doi: 10.1007/s10562-014-1417-z
8. [8]
  W. Hu, J. Lan, Y. Guo, X.M. Cao, P. Hu, ACS Catal. 6 (2016) 5508-5519. doi: 10.1021/acscatal.6b01080
9. [9]
  Y. Lou, J. Ma, W. Hu, et al., ACS Catal. 6 (2016) 8127-8139. doi: 10.1021/acscatal.6b01801
10. [10]
  W. Hu, X.M. Cao, P. Hu, J. Phys. Chem. C 122 (2018) 19593-19602. doi: 10.1021/acs.jpcc.8b05513
11. [11]
  W. Hu, Z.J. Shao, X.M. Cao, P. Hu, Chin. J. Catal. 41 (2020) 1369-1377. doi: 10.1016/S1872-2067(20)63563-X
12. [12]
  M.S. Palmer, M. Neurock, M.M. Olken, J. Am. Chem. Soc. 124 (2002) 8452-8461. doi: 10.1021/ja0121235
13. [13]
  V.J. Ferreira, P. Tavares, J.L. Figueiredo, J.L. Faria, Ind. Eng. Chem. Res. 51 (2012) 10535-10541. doi: 10.1021/ie3001953
14. [14]
  J.H. Lunsford, Catal. Today 6 (1990) 235. doi: 10.1016/0920-5861(90)85004-8
15. [15]
  M.Y. Sinev, V.N. Korchak, O.V. Krylov, Kinet. Catal. 27 (1987) 1110-1112.
16. [16]
  D. Dissanayake, J.H. Lunsford, M.P. Rosynek, J. Catal. 143 (1993) 286-298. doi: 10.1006/jcat.1993.1273
17. [17]
  W. Weng, M. Chen, H. Wan, Y. Liao, Catal. Lett. 53 (1998) 42-50.
18. [18]
  C.T.A. Peter, Y.W. Liu, C.F. Ng, J. Catal. 176 (1998) 365-375. doi: 10.1006/jcat.1998.2066
19. [19]
  Y. Osada, S. Koike, T. Fukushima, S. Ogasawara, Appl. Catal. 59 (1990) 59-74. doi: 10.1016/S0166-9834(00)82187-9
20. [20]
  M. Iwamoto, J.H. Lunsford, J. Phys. Chem. 84 (1980) 3079-3084. doi: 10.1021/j100460a022
21. [21]
  Z. Liu, Y. Yang, ACS Catal. 8 (2018) 11761-11772. doi: 10.1021/acscatal.8b03102
22. [22]
  C.R. Dean, A.F. Young, I. Meric, et al., Nat. Nanotechnol. 5 (2010) 722-726. doi: 10.1038/nnano.2010.172
23. [23]
  K. Watanabe, T. Taniguchi, H. Kanda, Nat. Mater. 3 (2004) 404-409. doi: 10.1038/nmat1134
24. [24]
  C.Y. Zhi, Y. Bando, C.C. Tang, H. Kuwahara, D. Golberg, Adv. Mater. 21 (2009) 2889-2893. doi: 10.1002/adma.200900323
25. [25]
  E. Yoo, T. Okata, T. Akita, Nano Lett. 9 (2009) 2255-2259. doi: 10.1021/nl900397t
26. [26]
  Y. Li, Z. Zhou, G. Yu, J. Phys. Chem. C 114 (2010) 6250-6254.
27. [27]
  E.H. Song, Z. Wen, Q. Jiang, J. Phys. Chem. C 115 (2011) 3678-3683. doi: 10.1021/jp108978c
28. [28]
  Y.H. Lu, M. Zhou, C. Zhang, J. Phys. Chem. C 113 (2009) 20156-20160. doi: 10.1021/jp908829m
29. [29]
  M. Gao, A. Lyalin, T. Taketsugu, J. Phys. Chem. C 116 (2012) 9054-9062. doi: 10.1021/jp300684v
30. [30]
  S. Lin, X. Ye, R.S. Johnson, H.J. Guo, J. Phys. Chem. C 117 (2013) 17319-17326. doi: 10.1021/jp4055445
31. [31]
  Y. Wang, L. Zhao, L. Shi, et al., Catal. Sci. Technol. 8 (2018) 2051-2055. doi: 10.1039/C8CY00163D
32. [32]
  C. Huang, X. Ye, C. Chen, S. Lin, D. Xie, Comput. Theor. Chem. 1011 (2013) 5-10. doi: 10.1016/j.comptc.2013.02.004
33. [33]
  J. Xu, X.M. Cao, P. Hu, J. Phys. Chem. C 123 (2019) 28802-28810. doi: 10.1021/acs.jpcc.9b08939
34. [34]
  Y. Wang, L. Zhao, X.M. Cao, et al., Catal. Sci. Technol. 8 (2018) 2051-2055. doi: 10.1039/C8CY00163D
35. [35]
  W. Sun, Y. Meng, Q. Fu, ACS Appl. Mater. Interfaces 8 (2016) 9881-9888. doi: 10.1021/acsami.6b01008
36. [36]
  J. Zhao, Z. Chen, J. Am. Chem. Soc. 139 (2017) 12480-12487. doi: 10.1021/jacs.7b05213
37. [37]
  C. Jin, F. Lin, K. Suenaga, Phys. Rev. Lett. 102 (2009) 195505. doi: 10.1103/PhysRevLett.102.195505
38. [38]
  G. Kresse, J. Furthmuller, Comp. Mater. Sci. 6 (1996) 15-50. doi: 10.1016/0927-0256(96)00008-0
39. [39]
  G. Kresse, J. Hafner, Phys. Rev. B 49 (1994) 14251. doi: 10.1103/PhysRevB.49.14251
40. [40]
  G. Kresse, J. Furthműller, Phys. Rev. B 54 (1996) 11169-11186. doi: 10.1103/PhysRevB.54.11169
41. [41]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865-3868. doi: 10.1103/PhysRevLett.77.3865
42. [42]
  B. Huang, H. Xiang, J. Yu, S.H. Wei, Phys. Rev. Lett. 108 (2012) 206802. doi: 10.1103/PhysRevLett.108.206802
43. [43]
  Y.G. Zhou, P. Yang, F. Gao, et al., Phys. Chem. Chem. Phys. 13 (2011) 7378-7383. doi: 10.1039/c0cp02001j
44. [44]
  Q. Meng, W. Wang, X. Weng, et al., J. Phys. Chem. C 120 (2016) 3259-3266.
45. [45]
  J. Wang, G.C. Wang, J. Phys. Chem. C 122 (2018) 17338-17346. doi: 10.1021/acs.jpcc.8b05294
1. [1]
  Yuxiang Zhang , Jia Zhao , Sen Lin . Nitrogen doping retrofits the coordination environment of copper single-atom catalysts for deep CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100415-100415. doi: 10.1016/j.cjsc.2024.100415
2. [2]
  Wei Chen , Pieter Cnudde . A minireview to ketene chemistry in zeolite catalysis. Chinese Journal of Structural Chemistry, 2024, 43(11): 100412-100412. doi: 10.1016/j.cjsc.2024.100412
3. [3]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715
4. [4]
  Ze Zhang , Lei Yang , Jin-Ru Liu , Hao Hu , Jian-Li Mi , Chao Su , Bei-Bei Xiao , Zhi-Min Ao . Improved oxygen electrocatalysis at FeN₄ and CoN₄ sites via construction of axial coordination. Chinese Chemical Letters, 2025, 36(2): 110013-. doi: 10.1016/j.cclet.2024.110013
5. [5]
  Lingling Su , Qunyan Wu , Congzhi Wang , Jianhui Lan , Weiqun Shi . Theoretical design of polyazole based ligands for the separation of Am(Ⅲ)/Eu(Ⅲ). Chinese Chemical Letters, 2024, 35(8): 109402-. doi: 10.1016/j.cclet.2023.109402
6. [6]
  Yu-Hang Li , Shuai Gao , Lu Zhang , Hanchun Chen , Chong-Chen Wang , Haodong Ji . Insights on selective Pb adsorption via O 2p orbit in UiO-66 containing rich-zirconium vacancies. Chinese Chemical Letters, 2024, 35(8): 109894-. doi: 10.1016/j.cclet.2024.109894
7. [7]
  Jiajun Wang , Guolin Yi , Shengling Guo , Jianing Wang , Shujuan Li , Ke Xu , Weiyi Wang , Shulai Lei . Computational design of bimetallic TM₂@g-C₉N₄ electrocatalysts for enhanced CO reduction toward C₂ products. Chinese Chemical Letters, 2024, 35(7): 109050-. doi: 10.1016/j.cclet.2023.109050
8. [8]
  Fanjun Kong , Yixin Ge , Shi Tao , Zhengqiu Yuan , Chen Lu , Zhida Han , Lianghao Yu , Bin Qian . Engineering and understanding SnS_0.5Se_0.5@N/S/Se triple-doped carbon nanofibers for enhanced sodium-ion batteries. Chinese Chemical Letters, 2024, 35(4): 108552-. doi: 10.1016/j.cclet.2023.108552
9. [9]
  Weiping Xiao , Yuhang Chen , Qin Zhao , Danil Bukhvalov , Caiqin Wang , Xiaofei Yang . Constructing the synergistic active sites of nickel bicarbonate supported Pt hierarchical nanostructure for efficient hydrogen evolution reaction. Chinese Chemical Letters, 2024, 35(12): 110176-. doi: 10.1016/j.cclet.2024.110176
10. [10]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
11. [11]
  Qianqian Song , Yunting Zhang , Jianli Liang , Si Liu , Jian Zhu , Xingbin Yan . Boron nitride nanofibers enhanced composite PEO-based solid-state polymer electrolytes for lithium metal batteries. Chinese Chemical Letters, 2024, 35(6): 108797-. doi: 10.1016/j.cclet.2023.108797
12. [12]
  Zhongyu Wang , Lijun Wang , Huaixin Zhao . DNA-based nanosystems to generate reactive oxygen species for nanomedicine. Chinese Chemical Letters, 2024, 35(11): 109637-. doi: 10.1016/j.cclet.2024.109637
13. [13]
  Boqiang Wang , Yongzhuo Xu , Jiajia Wang , Muyang Yang , Guo-Jun Deng , Wen Shao . Transition-metal free trifluoromethylimination of alkenes enabled by direct activation of N-unprotected ketimines. Chinese Chemical Letters, 2024, 35(9): 109502-. doi: 10.1016/j.cclet.2024.109502
14. [14]
  Wenhao Yan , Shuaiya Xue , Xuerui Zhao , Wei Zhang , Jian Li . Hexagonal boron nitride based slippery liquid infused porous surface with anti-corrosion, anti-contaminant and anti-icing properties for protecting magnesium alloy. Chinese Chemical Letters, 2024, 35(4): 109224-. doi: 10.1016/j.cclet.2023.109224
15. [15]
  Yuanyi Zhou , Ke Ma , Jinfeng Liu , Zirun Zheng , Bo Hu , Yu Meng , Zhizhong Li , Mingshan Zhu . Is reactive oxygen species the only way for cancer inhibition over single atom nanomedicine? Autophagy regulation also works. Chinese Chemical Letters, 2024, 35(6): 109056-. doi: 10.1016/j.cclet.2023.109056
16. [16]
  Chi Zhang , Ning Ding , Yuwei Pan , Lichun Fu , Ying Zhang . The degradation pathways of contaminants by reactive oxygen species generated in the Fenton/Fenton-like systems. Chinese Chemical Letters, 2024, 35(10): 109579-. doi: 10.1016/j.cclet.2024.109579
17. [17]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
18. [18]
  Tinghui Yang , Min Kuang , Jianping Yang . Mesoporous CuCe dual-metal catalysts for efficient electrochemical reduction of CO2 to methane. Chinese Journal of Structural Chemistry, 2024, 43(8): 100350-100350. doi: 10.1016/j.cjsc.2024.100350
19. [19]
  Yujuan Zhao , Zaiwang Zhao . Monolayer mesoporous nanosheets with surface asymmetry via a dual-emulsion-directed monomicelle assembly. Chinese Journal of Structural Chemistry, 2024, 43(2): 100238-100238. doi: 10.1016/j.cjsc.2024.100238
20. [20]
  Guoliang Liu , Zhiqiang Liu , Anmin Zheng . Modulation of zeolite surface realizes dynamic copper species redispersion. Chinese Journal of Structural Chemistry, 2024, 43(6): 100308-100308. doi: 10.1016/j.cjsc.2024.100308

Get Citation

PDF

XML

Metrics

PDF Downloads(7)
Abstract views(582)
HTML views(48)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142