Insight into the N2O formation mechanism on the β-MnO2 (1 1 0) during low-temperature NH3-SCR: Reaction pathway and electronic analysis of different intermediates
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: Catalytic Processes in Materials Science · Ammonia Synthesis and Nitrogen Reduction · Advanced Photocatalysis Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (64)
Show source-provided references
1. Nature of Cu species in Cu–SAPO-18 catalyst for NH3–SCR: combination of experiments and DFT calculations10.1021/acs.jpcc.6b03464 ↗
2. Selective catalytic reduction of NOx with NH3 by using novel catalysts: state of the art and future prospects10.1021/acs.chemrev.9b00202 ↗
3. Mechanism of Ce-modified birnessite-MnO2 in promoting SO2 poisoning resistance for low-temperature NH3–SCR10.1021/acscatal.0c05697 ↗
4. DRIFT study of manganese/titania-based catalysts for low-temperature selective catalytic reduction of NO with NH310.1021/es0700350 ↗
5. Ca doping effect on the competition of NH3–SCR and NH3 oxidation reactions over vanadium-based catalysts10.1021/acs.jpcc.1c00677 ↗
6. New insight into N2O formation from NH3 oxidation over MnO /TiO2 catalyst10.1016/j.fuel.2019.115719 ↗
7. New insights into the N2O formation mechanism during selective catalytic reduction of NO with NH3 over V-based catalyst10.1016/j.cattod.2019.06.052 ↗
8. Understanding the roles of copper dopant and oxygen vacancy in promoting nitrogen oxides removal over iron-based catalyst surface: a collaborative experimental and first-principles study10.1016/j.jcis.2021.12.102 ↗
9. Unraveling the unexpected offset effects of Cd and SO2 deactivation over CeO2-WO3/TiO2 catalysts for NOx reduction10.1021/acs.est.0c01749 ↗
10. Effect of H2O and SO2 on the selective catalytic reduction of NO with NH3 over Ce/TiO2 catalyst: mechanism and kinetic Study10.1021/acs.jpcc.5b10577 ↗
11. Experimental and theoretical investigation of mesoporous MnO2 nanosheets with oxygen vacancies for high-efficiency catalytic deNOx10.1021/acscatal.8b00267 ↗
12. Oxygen defect engineering of β-MnO2 catalysts via phase transformation for selective catalytic reduction of NO10.1002/smll.202102408 ↗
13. Tuning the K+ concentration in the tunnels of α-MnO2 to increase the content of oxygen vacancy for ozone elimination10.1021/acs.est.8b01594 ↗
14. Theoretical study on NOx adsorption properties over the α-MnO2 (110) surface10.1039/C9RA09455E ↗
15. Facile homogeneous precipitation method to prepare MnO2 with high performance in catalytic oxidation of ethyl acetate10.1016/j.cej.2021.129246 ↗
16. H. Sato, T. Enoki, M. Isobe, Y. Ueda, Transport properties and magnetism of a helically hund-coupled conductor: β-MnO2, Phys. Rev. B. 61 (2000) 3563–3569. https://doi.org/10.1103/PhysRevB.61.3563.10.1103/PhysRevB.61.3563 ↗
17. Enhanced room temperature magnetoresistance effect in oxygen defective β-MnO2 microcrystal10.1016/j.cplett.2006.09.088 ↗
18. Synthesis and characterization of α-MnO2 nanowires: Self-assembly and phase transformation to β-MnO2 microcrystals10.1016/j.jcrysgro.2007.11.113 ↗
19. Role of cerium in improving NO reduction with NH3 over Mn–Ce/ASC catalyst in low-temperature flue gas10.1016/j.cherd.2018.02.041 ↗
20. Insight into N2O formation over different crystal phases of MnO2 during low-temperature NH3–SCR of NO10.1007/s10562-021-03541-8 ↗
21. Mechanism of the selective catalytic reduction of NO by NH3 over MnOx/Al2O310.1006/jcat.1997.1788 ↗
22. Activity and selectivity of pure manganese oxides in the selective catalytic reduction of nitric oxide with ammonia10.1016/0926-3373(93)E0034-9 ↗
23. Mechanism of the selective catalytic reduction of NO with NH3 over MnOx/Al2O310.1006/jcat.1997.1789 ↗
24. Competition of selective catalytic reduction and non selective catalytic reduction over MnOx/TiO2 for NO removal: the relationship between gaseous NO concentration and N2O selectivity, Catal
25. N2 selectivity of NO reduction by NH3 over MnOx–CeO2: mechanism and key factors10.1021/jp5062489 ↗
26. N2O formation in the selective catalytic reduction of NOx with NH3 at low temperature on CuO-supported monolithic catalysts10.1016/j.jcat.2004.10.019 ↗
27. Regulating oxygen activity of perovskites to promote NOx oxidation and reduction kinetics10.1038/s41929-021-00656-4 ↗
28. Research progress of low-temperature SCR deNOx catalysts10.4028/www.scientific.net/AMM.320.629 ↗
29. Decomposition mechanism of ethanol molecule on the nano-boron surface: an experimental and DFT study10.1016/j.fuel.2022.123631 ↗
30. The role of H+- and Cu+- sites for N2O formation during NH3–SCR over Cu-CHA10.1021/acs.jpcc.0c11008 ↗
31. A complete multisite reaction mechanism for low-temperature NH3-SCR over Cu-CHA10.1021/acscatal.0c00440 ↗
32. A comparative DFT study of the catalytic activity of MnO2 (211) and (221) surfaces for an oxygen reduction reaction10.1016/j.cplett.2012.04.055 ↗
33. Density functional theory researches for atomic structure, properties prediction, and rational design of selective catalytic reduction catalysts: current progresses and future perspectives
34. Effect of doping Cr on NH3 adsorption and NO oxidation over the FexOy/AC surface: A DFT-D study10.1016/j.jhazmat.2021.125798 ↗
35. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method10.1103/PhysRevB.71.035105 ↗
36. D.A. Tompsett, D.S. Middlemiss, M.S. Islam, Importance of anisotropic coulomb interactions and exchange to the band gap and antiferromagnetism of β-MnO2 from DFT+ U, Phys. Rev. B. 86 (2012) 205126. https://doi.org/10.1103/PhysRevB.86.205126.10.1103/PhysRevB.86.205126 ↗
37. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives10.1063/1.480097 ↗
38. Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism10.1038/s41467-018-03795-8 ↗
39. Adsorption properties of NO, NH3, and O2 over β-MnO2(110) surface10.1007/s10853-018-2437-7 ↗
40. Rutile (β-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance10.1021/ja4092962 ↗
41. Comparison of sulfur poisoning resistance of Ce/Mn doped γ-Fe2O3 (001) surface in NH3–SCR reaction with DFT method10.1016/j.apsusc.2021.149847 ↗
42. Study of the adsorption of NH3 and NOx on the nano-γ-Fe2O3 (001) surface with density functional theory10.1016/j.apsusc.2019.04.250 ↗
43. Comparison study of the SCR performance over Mn–TiO2 and Ce–TiO2 catalysts: an experimental and DFT study10.1021/acs.energyfuels.1c02170 ↗
44. Tackling the activity and selectivity challenges of electrocatalysts toward the nitrogen reduction reaction via atomically dispersed Biatom catalysts10.1021/jacs.9b13349 ↗
45. Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids10.1002/jcc.23424 ↗
46. A highly CO-tolerant atomically dispersed Pt catalyst for chemo selective hydrogenation10.1038/s41565-019-0366-5 ↗
47. Chemical bonding of crystalline LnB6 (Ln = La–Lu) and its relationship with Ln2B8 gas-phase complexes10.1021/acs.inorgchem.8b02263 ↗
48. Efficient rotation of local basis functions using real spherical harmonics10.5506/APhysPolB.47.1165 ↗
49. LOBSTER: a tool to extract chemical bonding from plane-wave based DFT10.1002/jcc.24300 ↗
50. LOBSTER: local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave based density-functional theory10.1002/jcc.26353 ↗
51. Reduction of NO to N2O catalyzed by a Mn–substituted keggin-type polyoxometalate: a density functional theory study
52. Infrared spectrum, structure, and heat of formation of gaseous (NO)210.1063/1.1674038 ↗
53. Silicon-doped graphene: an effective and metal-free catalyst for NO reduction to N2O?10.1021/am400563g ↗
54. Mechanism for N2O generation in bacterial nitric oxide reductase: a quantum chemical study10.1021/bi300496e ↗
55. Reduction of nitric oxide in bacterial nitric oxide reductase—a theoretical model study10.1016/j.bbabio.2006.04.008 ↗
56. N2O2, N2O2− and N2O22−: structures, energetics and N-N bonding10.1016/S0301-0104(97)00165-1 ↗
57. In situ IR comparative study on N2O formation pathways over different valence states manganese oxides catalysts during NH3–SCR of NO10.1016/j.cej.2020.125446 ↗
58. Facet−activity relationship of TiO2 in Fe2O3/TiO2 nanocatalysts for selective catalytic reduction of NO with NH3: in situ DRIFTs and DFT studies
59. Insight into the NH3-assisted selective catalytic reduction of NO on β-MnO2 (110): reaction mechanism, activity descriptor, and evolution from a pristine state to a steady state10.1021/acscatal.8b02114 ↗
60. The structure and vibrational frequencies of NH2NO10.1016/0009-2614(86)80433-X ↗
61. Crystal Orbital Hamilton Population (COHP) analysis as projected from plane-wave basis sets10.1021/jp202489s ↗
62. A comparative study of N2O formation during the selective catalytic reduction of NOx with NH3 on zeolite supported Cu catalysts10.1016/j.jcat.2015.06.016 ↗
63. Effects of NO2 addition on the NH3-SCR over small-pore Cu–SSZ-13 zeolites with varying Cu loadings10.1021/acs.jpcc.8b05930 ↗
64. Formation and reactions of NH4NO3 during transient and steady-state NH3–SCR of NOx over H-AFX zeolites: spectroscopic and theoretical studies10.1021/acscatal.9b05151 ↗