Citation: | Congcong Qiao, Gang Fu. Understanding the Reactivity of Single Atom Alloys towards the Alkyl C–H Bond Activation: A theoretical Study[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2207110 |
[1] |
Y. Wang, P. Hu, J. Yang, Y.-A. Zhu, and D. Chen, Chem. Soc. Rev. 50, 4299 (2021). doi: 10.1039/D0CS01262A
|
[2] |
J. J. H. B. Sattler, J. Ruiz-Martinez, E. Santillan-Jimenez, and B. M. Weckhuysen, Chem. Rev. 114, 10613 (2014). doi: 10.1021/cr5002436
|
[3] |
J. A. Labinger and J. E. Bercaw, Nature 417, 507 (2002). doi: 10.1038/417507a
|
[4] |
A. E. Shilov and G. B. Shul'pin, Chem. Rev. 97, 2879 (1997). doi: 10.1021/cr9411886
|
[5] |
E. Mcfarland, Science 338, 340 (2012). doi: 10.1126/science.1226840
|
[6] |
S. Chen, C. Pei, G. Sun, Z. J. Zhao, and J. Gong, Acc. Mater. Res. 1, 30 (2020). doi: 10.1021/accountsmr.0c00012
|
[7] |
F. Jiang, L. Zeng, S. Li, G. Liu, S. Wang, and J. Gong, ACS Catal. 5, 438 (2015). doi: 10.1021/cs501279v
|
[8] |
L. Deng, T. Arakawa, T. Ohkubo, H. Miura, T. Shishido, S. Hosokawa, K. Teramura, and T. Tanaka, Ind. Eng. Chem. Res. 56, 7160 (2017).
|
[9] |
H. S. Bengaard, J. K. Nørskov, J. Sehested, B. S. Clausen, L. P. Nielsen, A. M. Molenbroek, and J. R. Rostrup-Nielsen, J. Catal. 209, 365 (2002). doi: 10.1006/jcat.2002.3579
|
[10] |
D. Balcells, E. Clot, and O. Eisenstein, Chem. Rev. 110, 749 (2010). doi: 10.1021/cr900315k
|
[11] |
J. T. Grant, J. M. Venegas, W. P. Mcdermott, and I. Hermans, Chem. Rev. 118, 2769 (2018). doi: 10.1021/acs.chemrev.7b00236
|
[12] |
J. Weaver, C. Hakanoglu, A. Antony, and A. Asthagiri, Chem. Soc. Rev. 43, 7536 (2014). doi: 10.1039/c3cs60420a
|
[13] |
G. Caeiro, R. H. Carvalho, X. Wang, M. A. N. D. A. Lemos, F. Lemos, M. Guisnet, and F. Ramôa Ribeiro, J. Mol. Catal. A Chem. 255, 131 (2006). doi: 10.1016/j.molcata.2006.03.068
|
[14] |
G. Fu, R. Yuan, H. Wan, and X. Xu, J. Energy Chem. 25, 1045 (2016). doi: 10.1016/j.jechem.2016.10.006
|
[15] |
G. Fu, X. Xu, X. Lu, and H. Wan, J. Am. Chem. Soc. 127, 3989 (2005). doi: 10.1021/ja0441099
|
[16] |
P. Wang, G. Fu, and H. Wan, ACS Catal. 7, 5544 (2017). doi: 10.1021/acscatal.7b01498
|
[17] |
A. A. Latimer, A. R. Kulkarni, H. Aljama, J. H. Montoya, J. S. Yoo, C. Tsai, F. Abild-Pedersen, F. Studt, and J. K. Nørskov, Nat. Mater. 16, 225 (2017). doi: 10.1038/nmat4760
|
[18] |
T. Saelee, S. Namuangruk, N. Kungwan, and A. Junkaew, J. Phys. Chem. C 122, 14678 (2018). doi: 10.1021/acs.jpcc.8b03939
|
[19] |
M. L. Yang, Y. A. Zhu, C. Fan, Z. J. Sui, D. Chen, and X. G. Zhou, Phys. Chem. Chem. Phys. 13, 3257 (2011). doi: 10.1039/c0cp00341g
|
[20] |
T. Hannagan Ryan, G. Giannakakis, R. Réocreux, J. Schumann, J. Finzel, Y. Wang, A. Michaelides, P. Deshlahra, P. Christopher, M. Flytzani-Stephanopoulos, M. Stamatakis, and E. C. H. Sykes, Science 372, 1444 (2021). doi: 10.1126/science.abg8389
|
[21] |
G. Sun, Z. J. Zhao, R. Mu, S. Zha, L. Li, S. Chen, K. Zang, J. Luo, Z. Li, S. C. Purdy, A. J. Kropf, J. T. Miller, L. Zeng, and J. Gong, Nat. Commun. 9, 4454 (2018). doi: 10.1038/s41467-018-06967-8
|
[22] |
M. D. Marcinkowski, A. D. Jewell, M. Stamatakis, M. B. Boucher, E. A. Lewis, C. J. Murphy, G. Kyriakou, and E. C. H. Sykes, Nat. Mater. 12, 523 (2013). doi: 10.1038/nmat3620
|
[23] |
M. D. Marcinkowski, M. T. Darby, J. Liu, J. M. Wimble, F. R. Lucci, S. Lee, A. Michaelides, M. Flytzani-Stephanopoulos, M. Stamatakis, and E. C. H. Sykes, Nat. Chem. 10, 325 (2018). doi: 10.1038/nchem.2915
|
[24] |
Q. Fu and Y. Luo, ACS Catal. 3, 1245 (2013). doi: 10.1021/cs400267x
|
[25] |
R. Réocreux and M. Stamatakis, Acc. Chem. Res. 55, 87 (2022). doi: 10.1021/acs.accounts.1c00611
|
[26] |
M. T. Greiner, T. E. Jones, S. Beeg, L. Zwiener, M. Scherzer, F. Girgsdies, S. Piccinin, M. Armbrüster, A. Knop-Gericke, and R. Schlögl, Nat. Chem. 10, 1008 (2018). doi: 10.1038/s41557-018-0125-5
|
[27] |
T. D. Spivey and A. Holewinski, J. Am. Chem. Soc. 143, 11897 (2021). doi: 10.1021/jacs.1c04234
|
[28] |
A. Kokalj, N. Bonini, S. De Gironcoli, C. Sbraccia, G. Fratesi, and S. Baroni, J. Am. Chem. Soc. 128, 12448 (2006). doi: 10.1021/ja060114w
|
[29] |
H. Thirumalai and J. R. Kitchin, Top. Catal. 61, 462 (2018). doi: 10.1007/s11244-018-0899-0
|
[30] |
Z. K. Han, D. Sarker, R. Ouyang, A. Mazheika, Y. Gao, and S. V. Levchenko, Nature Commun. 12, 1833 (2021). doi: 10.1038/s41467-021-22048-9
|
[31] |
R. A. Van Santen, M. Neurock, and S. G. Shetty, Chem. Rev. 110, 2005 (2010). doi: 10.1021/cr9001808
|
[32] |
V. Pallassana and M. Neurock, J. Catal. 191, 301 (2000). doi: 10.1006/jcat.1999.2724
|
[33] |
F. Mehmood, R. B. Rankin, J. Greeley, and L. A. Curtiss, Phys. Chem. Chem. Phys. 14, 8644 (2012). doi: 10.1039/c2cp00052k
|
[34] |
M. T. Darby, R. Réocreux, E. C. H. Sykes, A. Michaelides, and M. Stamatakis, ACS Catal. 8, 5038 (2018). doi: 10.1021/acscatal.8b00881
|
[35] |
M. L. Yang, Y. A. Zhu, X. G. Zhou, Z. J. Sui, and D. Chen, ACS Catal. 2, 1247 (2012). doi: 10.1021/cs300031d
|
[36] |
G. Kresse, J. Non. Cryst. Solids, 192, 222 (1995).
|
[37] |
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). doi: 10.1016/0927-0256(96)00008-0
|
[38] |
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). doi: 10.1103/PhysRevB.54.11169
|
[39] |
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). doi: 10.1103/PhysRevLett.77.3865
|
[40] |
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). doi: 10.1103/PhysRevB.50.17953
|
[41] |
D. J. Chadi, Phys. Rev. B 16, 1746 (1977). doi: 10.1103/PhysRevB.16.1746
|
[42] |
W. An, X. C. Zeng, and C. H. Turner, J. Chem. Phys. 131, 174702 (2009). doi: 10.1063/1.3254383
|
[43] |
M. B. Lee, Q. Y. Yang, and S. T. Ceyer, J. Chem. Phys. 87, 2724 (1987). doi: 10.1063/1.453060
|
[44] |
M. B. Lee, Q. Y. Yang, S. L. Tang, and S. T. Ceyer, J. Chem. Phys. 85, 1693 (1986). doi: 10.1063/1.451211
|
[45] |
Y. R. Luo. Comprehensive Handbook of Chemical Bond Energies, 1st Edn., Boca Raton: CRC Press, (2007).
|