Ab initio investigation of the adsorption of phenolic compounds, CO, and H2O over metallic cluster/silica catalysts for hydrodeoxygenation process
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OpenAlex topics: Lignin and Wood Chemistry · Catalysis and Hydrodesulfurization Studies · Catalytic Processes in Materials Science
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References (69)
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1. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method10.1088/0953-8984/9/4/002 ↗
2. Heterogeneous catalysts for advanced bio-fuel production through catalytic biomass pyrolysis vapor upgrading: a review10.1039/C5RA00762C ↗
3. Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study10.1016/j.catcom.2011.02.010 ↗
4. Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO10.1103/PhysRevB.62.16392 ↗
5. Imprinting isolated single iron atoms onto mesoporous silica by templating with metallosurfactants10.1016/j.jcis.2020.03.095 ↗
6. Atomistic description of phenol, CO and H2O adsorption over crystalline and amorphous silica surfaces for hydrodeoxygenation applications10.1016/j.apsusc.2019.07.216 ↗
7. Fuels from bio-oils: Bio-oil production from different residual sources, characterization and thermal conditioning10.1016/j.fuel.2011.08.041 ↗
8. Investigation of the silanols groups of mesostructured silica prepared using a fluorinated surfactant: Influence of the hydrothermal temperature10.1021/jp072369h ↗
9. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
10. Effect of H2S and CO on the transformation of 2-ethylphenol as a model compound of bio-crude over sulfided mo-based catalysts: propositions of promoted active sites for deoxygenation pathways based on an experimental study10.1039/c1gc15181a ↗
11. A review of catalytic hydrodeoxygenation of lignin-derived phenols from biomass pyrolysis10.1016/j.biortech.2012.08.089 ↗
12. Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der Waals corrections10.1021/jp106469x ↗
13. Hydrodeoxygenation of guaiacol with CoMo catalysts. Part I: Promoting effect of cobalt on HDO selectivity and activity10.1016/j.apcatb.2010.10.025 ↗
14. Preparation of nickel (oxide) nanoparticles confined in the secondary pore network of mesoporous scaffolds using melt infiltration10.1016/j.cattod.2019.01.064 ↗
15. Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage10.1039/C3CY00965C ↗
16. Improved dispersion of transition metals in mesoporous materials through a polymer-assisted melt infiltration method10.1039/C7CY00963A ↗
17. Confining for stability: Heterogeneous catalysis with Transition Metal (Oxide) Nanoparticles confined in the secondary pore network of mesoporous scaffolds10.1002/cnma.201700014 ↗
18. Amorphous SiO2 surface models: energetics of the dehydroxylation process, strain, ab initio atomistic thermodynamics and IR spectroscopic signatures10.1039/C6CP00602G ↗
19. Hydrodeoxygenation processes: Advances on catalytic transformations of biomass-derived platform chemicals into hydrocarbon fuels10.1016/j.biortech.2014.09.065 ↗
20. Highly dispersed copper (oxide) nanoparticles prepared on SBA-15 partially occluded with the P123 surfactant: toward the design of active hydrogenation catalysts10.1039/C7CY01015J ↗
21. Historical developments in hydroprocessing bio-oils10.1021/ef070044u ↗
22. Analytical techniques tailored for biomass transformation to biofuels10.1002/ep.10631 ↗
23. Catalytic hydrodeoxygenation10.1016/S0926-860X(99)00555-4 ↗
24. Reduction of chromia-silica catalysts: A molecular picture10.1016/j.jcat.2016.04.022 ↗
25. Hydration in silica based mesoporous materials: a DFT model10.1039/C6CP05460A ↗
26. Beyond ordered materials: Understanding catalytic sites on amorphous solids10.1021/acscatal.7b01767 ↗
27. Anisole and guaiacol hydrodeoxygenation over monolithic Pt-Sn catalysts10.1021/ef200728r ↗
28. n-Heptane cracking over mixtures of HY and HZSM-5 zeolites: Influence of the presence of phenol10.1016/j.fuel.2011.11.033 ↗
29. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
30. Grafting of iron on amorphous silica surfaces from ab initio calculations10.1063/5.0007128 ↗
31. Interaction between transition metals (Co, Ni, and Cu) systems and amorphous silica surfaces: A DFT investigation10.1016/j.apsusc.2020.147422 ↗
32. Assessing the potential of amorphous silica surfaces for the removal of phenol from biofuel: A density functional theory investigation10.1021/acs.jpcc.0c06581 ↗
33. Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study10.1039/C4CP02296C ↗
34. Simulation of ground state structure of nickel clusters (n ≤ 40)10.1016/0038-1098(96)00396-1 ↗
35. Reaction pathway analysis of thermal and catalytic lignin fragmentation by use of model compounds
36. Structure and stability of copper clusters: A tight-binding molecular dynamics study10.1103/PhysRevA.69.043203 ↗
37. Magic numbers in small iron clusters: A first-principles study10.1016/j.cplett.2014.08.056 ↗
38. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
39. Study of the hydrodeoxygenation of carbonyl, carboylic and guaiacyl groups over sulfided CoMo/γ-Al2O3 and NiMo/γ-Al2O3 catalyst: II. Influence of water, ammonia and hydrogen sulfide10.1016/0926-860X(94)85005-4 ↗
40. Influence of water in the deactivation of a sulfided NiMoγ-Al2O3 catalyst during hydrodeoxygenation10.1016/0021-9517(94)90032-9 ↗
41. Catalytic roles of metals and supports on hydrodeoxygenation of lignin monomer guaiacol10.1016/j.catcom.2011.10.011 ↗
42. The surface properties of silicas
43. Identification and classification of components in flash pyrolysis oil and hydrodeoxygenated oils by two-dimensional gas chromatography and time-of-flight mass spectrometry10.1016/j.chroma.2008.02.034 ↗
44. Lignin fast pyrolysis: Results from an international collaboration10.1016/j.jaap.2010.02.009 ↗
45. Gas-phase hydrodeoxygenation of guaiacol over Fe/SiO2 catalyst10.1016/j.apcatb.2011.12.005 ↗
46. Hydrodeoxygenation of guaiacol, a surrogate of lignin pyrolysis vapors, over iron based catalysts: Kinetics and modeling of the lignin to aromatics integrated process10.1021/ef301971a ↗
47. Aromatic chemicals by iron-catalyzed hydrotreatment of lignin pyrolysis vapor10.1002/cssc.201300191 ↗
48. Deep HDS of FCC gasoline over alumina supported CoMoS catalyst: Inhibiting effects of carbon monoxide and water10.1016/j.apcatb.2015.10.026 ↗
49. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
50. Bio-oils hydrodeoxygenation: Adsorption of phenolic molecules on oxidic catalyst supports10.1021/jp101949j ↗
51. Lignin valorization: Improving lignin processing in the biorefinery10.1126/science.1246843 ↗
52. Lignin monomers from beyond the canonical monolignol biosynthetic pathway: Another brick in the wall10.1021/acssuschemeng.0c01109 ↗
53. Infrared study of the adsorption of phenols on silica immersed in heptane10.1039/f19787401137 ↗
54. Hydrodeoxygenation of 2-ethylphenol as a model compound of bio-crude over sulfided Mo-based catalysts: Promoting effect and reaction mechanism10.1016/j.apcatb.2010.05.031 ↗
55. Upgrading of lignin-derived bio-oils by catalytic hydrodeoxygenation10.1039/C3EE43081B ↗
56. Theoretical study of the role of the interface of Ag4 nanoclusters deposited on TiO2(110) and TiO2(101)10.1016/j.apsusc.2019.05.291 ↗
57. Structure and vibrational properties of cobalt clusters (n ≤ 20)10.1134/S106378341004027X ↗
58. Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (111) hydroxylated surface: The importance of H-bonding interactions10.1016/j.apsusc.2015.10.147 ↗
59. Theoretical and experimental insight into zinc loading on mesoporous silica10.1016/j.micromeso.2017.08.008 ↗
60. Contributions to lignomics: Stochastic generation of oligomeric lignin structures for interpretation of MALDI-FT-ICR-MS results10.1002/cssc.202000239 ↗
61. A review on lignin liquefaction: Advanced characterization of structure and microkinetic modeling10.1021/acs.iecr.9b05744 ↗
62. Ab initio study of the hydroxylated surface of amorphous silica: A representative model10.1021/cm8001173 ↗
63. Characterization of amorphous silica based catalysts using DFT computational methods10.1016/j.cattod.2019.03.062 ↗
64. Behaviour of Co-Mo-Al2O3 catalysts in the hydrodeoxygenation of phenols10.1016/0016-2361(82)90104-1 ↗
65. Hydrotreatment of fast pyrolysis oil using heterogeneous noble-metal catalysts10.1021/ie9006003 ↗
66. First-principles study of the stability and Jahn-Teller distortion of nickel clusters10.1016/j.physleta.2005.05.067 ↗
67. The catalytic valorization of lignin for the production of renewable chemicals10.1021/cr900354u ↗
68. Hydrodeoxygenation of guaiacol as model compound for pyrolysis oil on transition metal phosphide hydroprocessing catalysts10.1016/j.apcata.2010.07.039 ↗
69. Concentration of hydroxyl groups on the surface of amorphous silicas10.1021/la00075a004 ↗