Propane dehydrogenation over binuclear Ga-oxo species stabilized by paired Al-Sites in Ga/ZSM-5: A First-Principles investigation
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Catalysis and Oxidation Reactions · Catalytic Processes in Materials Science · Zeolite Catalysis and Synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (75)
Show source-provided references
1. Propane dehydrogenation: catalyst development, new chemistry, and emerging technologies10.1039/D0CS00814A ↗
2. Propane Dehydrogenation Reaction in a High-Pressure Zeolite Membrane Reactor, Energ10.1021/acs.energyfuels.1c02473 ↗
3. Selective conversion of syngas to light olefins10.1126/science.aaf1835 ↗
4. Rare-earth–platinum alloy nanoparticles in mesoporous zeolite for catalysis10.1038/s41586-020-2671-4 ↗
5. Catalytic dehydrogenation of light alkanes on metals and metal oxides10.1021/cr5002436 ↗
6. Recent Progress in Commercial and Novel Catalysts for Catalytic Dehydrogenation of Light Alkanes10.1002/tcr.201900090 ↗
7. Light alkane dehydrogenation to light olefin technologies: a comprehensive review10.1515/revce-2015-0012 ↗
8. An Overview of Light Olefins Production via Steam Enhanced Catalytic Cracking, Catal Surv
9. Dehydrogenation of light alkanes to mono-olefins10.1039/D0CS00983K ↗
10. Oxidative dehydrogenation of ethane and propane: How far from commercial implementation?10.1016/j.cattod.2007.05.009 ↗
11. Methane non-oxidative aromatization on Mo/ZSM-5: Effect of adding triethoxyphenylsilanes into the synthesis system of ZSM-510.1016/j.apsusc.2010.10.001 ↗
12. Dehydrogenation of paraffins: synergies between catalyst design and reactor engineering10.1016/j.cattod.2005.10.012 ↗
13. Monomolecular VB2-doped MOFs for photocatalytic oxidation with enhanced stability, recyclability and selectivity10.1039/C9TA09571C ↗
14. Nanostructured Catalysts toward Efficient Propane Dehydrogenation10.1021/accountsmr.0c00012 ↗
15. Novel Ge/SiO2 Catalysts for Nonoxidative Dehydrogenation of Propane, Energ10.1021/acs.energyfuels.3c04158 ↗
16. First-principles design of a single-atom–alloy propane dehydrogenation catalyst10.1126/science.abg8389 ↗
17. Stable anchoring of single rhodium atoms by indium in zeolite alkane dehydrogenation catalysts10.1126/science.adk5195 ↗
18. Metastable gallium hydride mediates propane dehydrogenation on H2 co-feeding10.1038/s41557-023-01392-x ↗
19. The state of Pt active phase and its surrounding environment during dehydrogenation of ethane to ethylene10.1016/j.apsusc.2021.149611 ↗
20. New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations10.1021/cr500010r ↗
21. Recent Progress of Ga-Based Catalysts for Catalytic Conversion of Light Alkanes10.3390/catal12111371 ↗
22. Advances in zeolite-supported metal catalysts for propane dehydrogenation10.1039/D2QI00653G ↗
23. Anaerobic Ammodehydrogenation of Ethane to Acetonitrile over Ga-Loaded H-FER Zeolite Catalysts10.1021/acscatal.3c05286 ↗
24. Structure and Lewis acid properties of gallia–alumina catalysts10.1016/S0169-4332(00)00510-9 ↗
25. Methane activation over Ag-exchanged ZSM-5 zeolites: A theoretical study10.1016/j.apsusc.2008.01.137 ↗
26. NO2 adsorption on ion exchanged ZSM-5: a density functional study10.1016/S0169-4332(97)00164-5 ↗
27. Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-510.1016/S0169-4332(98)00115-9 ↗
28. Effect of hydration on the local symmetry around aluminum in ZSM-5 zeolites studied by aluminum-27 nuclear magnetic resonance10.1021/j100245a008 ↗
29. Transformation of Propane into Aromatic-Hydrocarbons over ZSM-5 Zeolites10.1016/0021-9517(86)90223-X ↗
30. XPS ANALYSIS OF GALLIUM OXIDES10.1016/0169-4332(94)90104-X ↗
31. On the formation of surface gallium hydride species in supported gallium catalysts10.1016/j.apsusc.2012.07.027 ↗
32. XPS, XAES, and TG/DTA characterization of deposited carbon in methane dehydroaromatization over Ga-Mo/ZSM-5 catalyst10.1016/j.apsusc.2006.11.031 ↗
33. Understanding the Correlation between Ga Speciation and Propane Dehydrogenation Activity on Ga/H-ZSM-5 Catalysts10.1021/acscatal.1c01497 ↗
34. Cooperativity of adjacent Bronsted acid sites in MFI zeolite channel leads to enhanced polarization and cracking of alkanes10.1016/j.jcat.2016.12.024 ↗
35. Influence of the Si/Al ratio and Al distribution on the H-ZSM-5 lattice and Bronsted acid site characteristics10.1016/j.micromeso.2015.10.030 ↗
36. Remarkable acceleration of the fructose dehydration over the adjacent Bronsted acid sites contained in an MFI-type zeolite channel10.1016/j.jcat.2014.08.008 ↗
37. Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl310.1021/jacs.8b11443 ↗
38. Lewis-Bronsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes10.1021/jacs.7b12901 ↗
39. Characterization of Isolated Ga3+ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl310.1021/acscatal.8b01254 ↗
40. Aromatization of C5 hydrocarbons over Ga-modified hierarchical HZSM-5 nanosheets10.1016/j.fuel.2018.09.093 ↗
41. Ethylene Dehydroaromatization over Ga-ZSM-5 Catalysts: Nature and Role of Gallium Speciation10.1002/anie.202007147 ↗
42. Mechanism and Kinetics of Light Alkane Dehydrogenation and Cracking over Isolated Ga Species in Ga/H-MFI10.1021/acscatal.0c04906 ↗
43. Water-promoted hydrocarbon activation catalyzed by binuclear gallium sites in ZSM-5 zeolite10.1002/anie.200702463 ↗
44. Multinuclear gallium-oxide cations in high-silica zeolites10.1039/b815943b ↗
45. Trivalent ions modification for high-silica mordenite: A first principles study10.1016/j.apsusc.2017.10.086 ↗
46. Study of the Activity of Ga-ZSM-5 in the De-Nox Process by a Combination of Quantum-Chemistry
47. A CHA zeolite supported Ga-oxo cluster for partial oxidation of CH4 at room temperature10.1016/j.cattod.2019.10.035 ↗
48. Formation of [Cu2O2]2+ and [Cu2O]2+ toward C-H Bond Activation in Cu-SSZ-13 and Cu-SSZ-3910.1021/acscatal.6b03005 ↗
49. Bis(μ-oxo)dicopper as Key Intermediate in the Catalytic Decomposition of Nitric Oxide10.1002/cphc.200300746 ↗
50. Direct dehydrogenation of propane over Co@silicalite-1 zeolite: Steaming-induced restructuring of Co2+ active sites10.1016/j.apsusc.2022.156238 ↗
51. Redox behaviour of over-exchanged Fe/ZSM5 zeolites studied with in-situ soft X-ray absorption spectroscopy10.1039/B306130M ↗
52. Identification by isotopic exchange of oxygen deposited on Fe/MFI by decomposing N2O10.1006/jcat.2002.3701 ↗
53. Cluster model DFT study of CO adsorption to gallium ions in Ga/HZSM-510.1021/jp076379u ↗
54. Non-localized charge compensation in zeolites: A periodic DFT study of cationic gallium-oxide clusters in mordenite10.1016/j.jcat.2008.02.027 ↗
55. Role of surface silanols and confinements of siliceous MFI supports on stability of active Ga species for ethane dehydrogenation10.1016/j.apcata.2022.118625 ↗
56. Ga speciation in Ga/H-ZSM-5 by in-situ transmission FTIR spectroscopy10.1016/j.jcat.2020.11.004 ↗
57. Ga2O22+ Stabilized by Paired Framework Al Atoms in MFI: A Highly Reactive Site in Nonoxidative Propane Dehydrogenation10.1021/acscatal.1c05724 ↗
58. Site Diversity and Mechanism of Metal-Exchanged Zeolite Catalyzed Non-Oxidative Propane Dehydrogenation10.1002/advs.202207756 ↗
59. From molecules to solids with the DMol(3) approach10.1063/1.1316015 ↗
60. Hardness conserving semilocal pseudopotentials10.1103/PhysRevB.66.155125 ↗
61. Location, distribution and acidity of Al substitution in ZSM-5 with different Si/Al ratios – a periodic DFT computation, Catal
62. A Mechanistic Study of Methanol-to-Aromatics Reaction over Ga-Modified ZSM-5 Zeolites: Understanding the Dehydrogenation Process10.1021/acscatal.8b03076 ↗
63. Special Points for Brillouin-Zone Integrations10.1103/PhysRevB.13.5188 ↗
64. A generalized synchronous transit method for transition state location10.1016/S0927-0256(03)00111-3 ↗
65. Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites10.1016/j.cattod.2018.02.007 ↗
66. A comprehensive density functional theory study of ethane dehydrogenation over reduced extra-framework gallium species in ZSM-5 zeolite10.1016/j.jcat.2006.03.011 ↗
67. The roles of gallium hydride and Bronsted acidity in light alkane dehydrogenation mechanisms using Ga-exchanged HZSM-5 catalysts: A DFT pathway analysis10.1016/j.cattod.2005.04.017 ↗
68. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
69. K. Reuter, C. Stampf, M. Scheffler, AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions, in: S. Yip (Ed.) Handbook of Materials Modeling: Methods, Springer Netherlands, Dordrecht, 2005, pp. 149-194.10.1007/978-1-4020-3286-8_10 ↗
70. Speciation and Interconversion of Atomically Dispersed Extra-framework Ga in ZSM-5 Zeolite
71. Hydrogen adsorption on beta-Ga2O3(100) surface containing oxygen vacancies10.1016/j.susc.2004.11.018 ↗
72. Adsorption of hydrogen on beta-Ga2O3(100): A theoretical study10.1142/S0218625X07009098 ↗
73. Hydrogen Adsorption on PdGa(110): A DFT Study10.1021/jp302588n ↗
74. Hydrogen adsorption on PdGa(100), (111) and ((1)over-bar(1)over-bar(1)over-bar) surfaces: A DFT study10.1016/j.ijhydene.2013.11.077 ↗
75. How to Conceptualize Catalytic Cycles? The Energetic Span Model10.1021/ar1000956 ↗