A DFT study of phenol adsorption on a low doping Mn–Ce composite oxide model
Source abstract
Abstract
Abstract Density functional theory calculations (DFT + U) were performed on a low doping Mn–Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn-doped CeO2 solid solution with fluorite-type structure, where Mn replaces Ce4+ leading to an oxygen-deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce0.875Mn0.125O1.9375(1 1 1) surface. We also studied the effect of water adsorption and dissociation on phenol adsorption on this surface, and compared the predictions of DFT + U calculations with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements. The experimental results allowed us to both build a realistic model of the low doping Mn–Ce composite oxide and support the prediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70° with respect to the surface.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Catalysis and Oxidation Reactions · Luminescence Properties of Advanced Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (71)
Show source-provided references
1. Trovarelli · 2002
2. Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment10.1021/cr3004949 ↗
3. Insights into the redox properties of ceria-based oxides and their implications in catalysis10.1016/j.jallcom.2004.12.113 ↗
4. Use of CeO2-based oxides in the three-way catalysis10.1016/S0920-5861(98)00510-0 ↗
5. Oxygen vacancy clusters on ceria: decisive role of cerium f electrons
6. Oxygen vacancy migration in ceria and Pr-doped ceria: a DFT+U study10.1063/1.3327684 ↗
7. Facilitated vacancy formation at Zr-doped ceria(111) surfaces10.1016/j.susc.2008.01.013 ↗
8. Oxygen activation on Cu/Mn–Ce mixed oxides and the role in diesel soot oxidation10.1016/j.cattod.2008.08.013 ↗
9. Composition–activity effects of Mn–Ce–O composites on phenol catalytic wet oxidation10.1016/S0926-3373(01)00136-9 ↗
10. Enhanced oxygen storage capacity of Ce0.88Mn0.12Oy compared to CeO2: an experimental and theoretical investigation10.1016/j.materresbull.2012.08.070 ↗
11. Effect of Mn content on physical properties of CeOx–MnOy support and BaO–CeOx–MnOy catalysts for direct NO decomposition10.1016/j.jcat.2010.11.007 ↗
12. VOC oxidation over MnOx–CeO2 catalysts prepared by a combustion method10.1016/j.apcatb.2008.04.006 ↗
13. Catalytic oxidation of soot particulates over MnOx–CeO2 oxides prepared by complexation–combustion method10.1016/S1003-9953(09)60033-5 ↗
14. Cerium incorporated ordered manganese oxide OMS-2 materials: improved catalysts for wet oxidation of phenol compounds10.1016/j.apcatb.2005.01.001 ↗
15. Low-temperature catalytic combustion of methane over MnOx–CeO2 mixed oxide catalysts: effect of preparation method10.1007/s10562-006-9012-6 ↗
16. MnOx–CeO2 mixed oxide catalysts for complete oxidation of formaldehyde: effect of preparation method and calcination temperature10.1016/j.apcatb.2005.08.004 ↗
17. A study of cerium–manganese mixed oxides for oxidation catalysis10.1007/s10562-007-9299-y ↗
18. CO preferential oxidation over Au/MnOx–CeO2 catalysts prepared with ultrasonic assistance: effect of calcination temperature10.1016/j.fuproc.2011.10.001 ↗
19. MnOx modified Co3O4–CeO2 catalysts for the preferential oxidation of CO in H2-rich gases10.1016/j.apcatb.2008.01.007 ↗
20. Catalytic oxidation of organic compounds in aqueous media10.1016/0920-5861(95)00298-7 ↗
21. Adsorption of dimethylamine from aqueous solution by manganese dioxide10.2166/wst.2011.007 ↗
22. Removal of aqueous phenol by adsorption and oxidation with doped hydrophobic cryptomelane-type manganese oxide (K–OMS–2) nanofibers10.1021/jp100819a ↗
23. Removal of phenolic compounds from aqueous solutions by adsorption onto manganese nodule leached residue10.1016/j.jhazmat.2009.09.003 ↗
24. An analysis of the first steps of phenol adsorption–oxidation over coprecipitated Mn–Ce catalysts: a DRIFTS study10.1007/s11144-012-0470-0 ↗
25. Wet oxidation of phenolic solutions over heterogeneous catalysts-degradation profile and catalyst behavior10.1006/jcat.1998.2125 ↗
26. Catalytic wet oxidation of phenol with Mn−Ce-based oxide catalysts: impact of reactive adsorption on TOC removal10.1021/ie049756n ↗
27. Cerium incorporated ordered manganese oxide OMS-2 materials: improved catalysts for wet oxidation of phenol compounds10.1016/j.apcatb.2005.01.001 ↗
28. Improved MnCeOx systems for the catalytic wet oxidation (CWO) of phenol in wastewater streams10.1021/ie0701118 ↗
29. Adsorption energies and geometries of phenol on the (111) surface of nickel: an ab initio study10.1103/PhysRevB.67.193406 ↗
30. Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: a density functional study of the oxygen-surface bonding and O–H cleavage10.1103/PhysRevB.75.113403 ↗
31. 2-Chlorophenol adsorption on Cu(1 0 0): first-principles density functional study10.1016/j.susc.2008.02.029 ↗
32. Adsorption of chlorophenol on the Cu(1 1 1) surface: a first-principles density functional theory study10.1016/j.apsusc.2008.01.045 ↗
33. DFT studies on the phenol and thiophenol interaction on an undecagold cluster surface10.1016/j.cplett.2008.01.090 ↗
34. Adsorption of phenol on Fe (110) and Pd (111) from first principles10.1016/j.susc.2014.08.003 ↗
35. Phenol deoxygenation mechanisms on Fe(110) and Pd(111)10.1021/cs501403w ↗
36. Role of dissociation of phenol in its selective hydrogenation on Pt(111) and Pd(111)10.1021/cs501805y ↗
37. Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube10.1007/s00214-011-0896-x ↗
38. Phenol adsorption study on pristine Ga-, and In-doped (4,4) armchair single-walled boron nitride nanotubes10.1016/j.comptc.2012.07.037 ↗
39. Theoretical study of phenol adsorption on pristine, Ga-doped, and Pd-decorated (6,0) zigzag single-walled boron phosphide nanotubes10.1007/s10876-012-0513-8 ↗
40. Phenol interaction with different nano—cages with and without an electric field: a DFT study
41. DFT studies of the phenol adsorption on boron nitride sheets10.1007/s00894-011-1046-z ↗
42. First principles studies of the graphene–phenol interactions10.1007/s00894-012-1382-7 ↗
43. Theoretical study on the adsorption of phenol on activated carbon using density functional theory10.1007/s00894-013-1950-5 ↗
44. Transition in the molecular orientation of phenol adsorbates on the Ge(100)–2 × 1 surface10.1021/jp3009767 ↗
45. Dissociative versus molecular adsorption of phenol on Si (100) 2 × 1: a first-principles calculation10.1103/PhysRevB.76.085332 ↗
46. Coverage effects on phenol adsorption on Si(1 0 0)2 × 1 as: a first principle calculation10.1016/j.susc.2008.12.029 ↗
47. Adsorption of phenol on graphite(0001) and α-Al2O3 (0001): nature of van der Waals bonds from first-principles calculations10.1103/PhysRevB.74.155402 ↗
48. Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111): a first-principles study10.1088/0953-8984/21/22/225001 ↗
49. A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO10.1063/1.3123534 ↗
50. First-principles investigation on redox properties of M-doped CeO2 (M=Mn,Pr,Sn,Zr)10.1103/PhysRevB.82.125104 ↗
51. Correlation of oxygen storage capacity and structural distortion in transition-metal-, noble-metal-, and rare-earth-ion-substituted CeO2 from first principles calculation10.1021/cm101145d ↗
52. A theoretic insight into the catalytic activity promotion of CeO2 surfaces by Mn doping10.1039/c2cp00061j ↗
53. Enhanced oxygen storage capacity of Ce0.88Mn0.12Oy compared to CeO2: an experimental and theoretical investigation10.1016/j.materresbull.2012.08.070 ↗
54. Combustion of formaldehyde on ruthenium/cerium(IV) oxide catalyst10.1021/ie00049a003 ↗
55. Mn-doped CeO2: DFT+U study of a catalyst for oxidation reactions10.1021/jp403911b ↗
56. Support modification for improving the performance of MnOx–CeOy/γ-Al2O3 in selective catalytic reduction of NO by NH310.1016/j.cej.2013.12.076 ↗
57. Oxidation of ethanol over supported manganese catalysts—effect of the carrier10.1016/j.apcatb.2004.09.005 ↗
58. Activity and selectivity of pure manganese oxides in the selective catalytic reduction of nitric oxide with ammonia10.1016/0926-3373(93)E0034-9 ↗
59. MnOx–CeO2 mixed oxides prepared by co–precipitation for selective catalytic reduction of NO with NH3 at low temperatures10.1016/j.apcatb.2004.01.023 ↗
60. Density functional theory study of water interactions on Mn-doped CeO2(111) surface10.1016/j.apsusc.2014.06.076 ↗
61. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
62. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
63. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
64. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
65. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
66. Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study10.1103/PhysRevB.57.1505 ↗
67. Band theory and Mott insulators: Hubbard U instead of Stoner I10.1103/PhysRevB.44.943 ↗
68. Molecular geometries and vibrational spectra of phenol, benzaldehyde, and salicylaldehyde: experimental versus quantum chemical data10.1021/jp962933g ↗
69. Substituent effects on the physical properties and pKa of phenol10.1002/qua.1525 ↗
70. Synthesis, characterization and study of phenol adsorption over MnOx–CeO210.2174/2211544702666131224233506 ↗
71. A mechanistic approach to phenol methylation on Cu1−xCoxFe2O4: FTIR study10.1016/j.jcat.2004.07.005 ↗