DFT investigation of active sites in metal-doped ferrierite zeolites for selective methane oxidation to methanol
Source abstract
Abstract
DFT shows metal-dependent C–H activation in FER zeolites. Partial d-orbitals metals (Fe, Co, Ni) favor CPET while d 10 Cu + prefers HAT. Oxyl-radical [CuO] + and [Cu(µ-O)Ni] 2+ exhibit superior activity. This guides methane-to-methanol catalyst design.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Catalysis and Oxidation Reactions · Metal-Catalyzed Oxygenation Mechanisms
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, 2699 Qianjin Street, Changchun 130012, P. R. China
Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, 130023, P. R. China
International Center of Future Science, Jilin University, Changchun 130012, P. R. China
Funding
National Natural Science Foundation of China · People's Government of Jilin Province · Jilin University
References (37)
Show source-provided references
1. Mu-Hyun Baik · Chem. Rev. · 2003 · 103 · 238510.1021/cr950244f ↗
2. Sharma · Catalysts · 2020 · 10 · 19410.3390/catal10020194 ↗
3. Hammond · ACS Catal. · 2013 · 3 · 183510.1021/cs400288b ↗
4. Narsimhan · ACS Cent. Sci. · 2016 · 2 · 42410.1021/acscentsci.6b00139 ↗
5. Park · ChemCatChem · 2017 · 9 · 370510.1002/cctc.201700768 ↗
6. Kim · Catal. Today · 2021 · 376 · 11310.1016/j.cattod.2020.07.007 ↗
7. Smeets · Catal. Today · 2005 · 110 · 30310.1016/j.cattod.2005.09.028 ↗
8. Dinh · ACS Catal. · 2018 · 8 · 830610.1021/acscatal.8b01180 ↗
9. Sushkevich · Science · 2017 · 356 · 52310.1126/science.aam9035 ↗
10. Neidig · J. Inorg. Biochem. · 2006 · 100 · 210810.1016/j.jinorgbio.2006.08.021 ↗
11. Saouma · Chem. Eur J. · 2015 · 21 · 925610.1002/chem.201500152 ↗
12. Li · J. Am. Chem. Soc. · 2016 · 138 · 797310.1021/jacs.6b03798 ↗
13. Sels · Science · 2017 · 373 · 327
14. Pappas · J. Am. Chem. Soc. · 2017 · 139 · 1496110.1021/jacs.7b06472 ↗
15. Borfecchia · Chem. Soc. Rev. · 2018 · 47 · 809710.1039/C8CS00373D ↗
16. Yue · Angew. Chem., Int. Ed. · 2017 · 56 · 1021910.1002/anie.201703485 ↗
17. Bhardwaj · Inorg. Chem. · 2025 · 64 · 1499910.1021/acs.inorgchem.5c01823 ↗
18. Kresse · Comput. Mater. Sci. · 1996 · 6 · 1510.1016/0927-0256(96)00008-0 ↗
19. Blöchl · Phys. Rev. B:Condens. Matter Mater. Phys. · 1994 · 50 · 1795310.1103/PhysRevB.50.17953 ↗
20. Kresse · Phys. Rev. B:Condens. Matter Mater. Phys. · 1999 · 59 · 175810.1103/PhysRevB.59.1758 ↗
21. Perdew · Phys. Rev. Lett. · 1996 · 77 · 386510.1103/PhysRevLett.77.3865 ↗
22. Grimme · J. Chem. Phys. · 2010 · 132 · 15410410.1063/1.3382344 ↗
23. Henkelman · J. Chem. Phys. · 2008 · 128 · 13410610.1063/1.2841941 ↗
24. Henkelman · J. Chem. Phys. · 2000 · 113 · 990110.1063/1.1329672 ↗
25. N. X. V.Wang , J.Liu , G.Tang , W.Geng , arXiv , 2019 , preprint arXiv:1908.08269v08266, 10.48550/arXiv.1908.0826910.48550/arXiv.1908.08269 ↗
26. Sanville · J. Comput. Chem. · 2007 · 28 · 89910.1002/jcc.20575 ↗
27. Wang · Comput. Phys. Commun. · 2021 · 267 · 10803310.1016/j.cpc.2021.108033 ↗
28. Heyd · J. Chem. Phys. · 2003 · 118 · 820710.1063/1.1564060 ↗
29. Sun · J. Catal. · 2020 · 381 · 45410.1016/j.jcat.2019.11.034 ↗
30. Janardanan · Angew. Chem., Int. Ed. · 2010 · 49 · 334210.1002/anie.201000004 ↗
31. Kazaryan · ACS Catal. · 2015 · 5 · 147510.1021/cs501721y ↗
32. Kazunari Yoshizawa · J. Chem. Phys. · 2000 · 104 · 73410.1021/jp991844b ↗
33. Wang · Catal. Today · 2019 · 338 · 10810.1016/j.cattod.2019.05.007 ↗
34. Hajime Hirao · J. Am. Chem. Soc. · 2006 · 128 · 859010.1021/ja061609o ↗
35. Klippenstein · J. Am. Chem. Soc. · 2014 · 136 · 52810.1021/ja408723a ↗
36. Mahyuddin · ACS Catal. · 2018 · 8 · 150010.1021/acscatal.7b03389 ↗
37. Kulkarni · Catal. Sci. Technol. · 2018 · 8 · 11410.1039/C7CY01229B ↗