Assessing the role of surface carbon on the surface stability and reactivity of β-Mo2C catalysts
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 Hydrodesulfurization Studies · MXene and MAX Phase Materials · Electrocatalysts for Energy Conversion
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (69)
Show source-provided references
1. Platinum-like behavior of tungsten carbide in surface catalysis10.1126/science.181.4099.547 ↗
2. Surface chemistry of transition metal carbides10.1021/cr0204606 ↗
3. Catalytic properties of early transition metal nitrides and carbides: n-butane hydrogenolysis, dehydrogenation and isomerization10.1016/S0926-860X(99)00053-8 ↗
4. Catalysis by metal carbides and nitrides10.1002/9783527691036.hsscvol6031 ↗
5. New catalysts for the conversion of methane to synthesis gas: molybdenum and tungsten carbide10.1006/jcat.1998.2260 ↗
6. Transition metal carbides as novel materials for CO2 capture, storage, and activation10.1039/C5EE03649F ↗
7. Molybdenum carbide catalysts for water-gas shift10.1023/A:1019098112056 ↗
8. Molybdenum carbide as alternative catalysts to precious metals for highly selective reduction of CO2 to CO10.1002/anie.201404109 ↗
9. Fischer-Tropsch synthesis over alumina-supported molybdenum carbide catalyst10.1016/j.apcata.2011.04.003 ↗
10. Experimental and computational investigation of acetic acid deoxygenation over oxophilic molybdenum carbide: surface chemistry and active site identity10.1021/acscatal.5b01930 ↗
11. Catalytic deoxygenation on transition metal carbide catalysts10.1039/C5CY01665G ↗
12. Carbon nanofiber supported transition-metal carbide catalysts for the hydrodeoxygenation of guaiacol10.1002/cctc.201300280 ↗
13. Solid state transformations and phase equilibria in the molybdenum-carbon system10.1007/BF00796975 ↗
14. Stable surface terminations of orthorhombic Mo2C catalysts and their CO activation mechanisms10.1016/j.apcata.2014.03.042 ↗
15. Atomic and electronic structure of molybdenum carbide phases: Bulk and low Miller-index surfaces10.1039/c3cp51389k ↗
16. Trends in the chemical properties of early transition metal carbide surfaces: A density functional study10.1016/j.cattod.2005.04.008 ↗
17. DFT study of methanol adsorption and dissociation on β-Mo2C(001)10.1016/j.susc.2008.04.039 ↗
18. Water-gas-shift reaction on molybdenum carbide surfaces: Essential role of the oxycarbide10.1021/jp0621629 ↗
19. New insights into the structure of the C-terminated β-Mo2C (001) surface from first-principles calculations10.1021/jp505847g ↗
20. Mars-van Krevelen-like mechanism of CO hydrogenation on an iron carbide surface10.1007/s10562-009-0179-5 ↗
21. The role of carbon atoms of supported iron carbides in Fischer-Tropsch synthesis, Catal
22. Carbon and oxygen atom mobility during activation of Mo2C catalysts10.1016/0021-9517(86)90257-5 ↗
23. A comparative study of ring opening of naphthalene, tetralin and decalin over Mo2C/HY and Pd/HY catalysts
24. The decomposition of ethanol over Mo2C/carbon catalysts10.1016/j.apcata.2007.03.040 ↗
25. Physical characterization of molybdenum oxycarbide catalyst; TEM, XRD and XPS10.1016/0920-5861(94)00166-Y ↗
26. Tentative structure of molybdenum oxycarbide10.1246/cl.1997.949 ↗
27. The materials project: A materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
28. Thermodynamic stability of molybdenum oxycarbides formed from orthorhombic Mo2C in oxygen-rich environments10.1021/acs.jpcc.7b11110 ↗
29. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
30. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
31. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
32. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
33. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
34. Neutron powder diffraction studies of transition metal hemicarbides M2C1-x - II. in situ high temperature study on W2C1-x and Mo2C1-x10.1016/0001-6160(88)90293-3 ↗
35. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
36. New software tools for the calculation and display of isolated and attached interfacial-energy minimizing particle shapes10.1007/s10853-012-6739-x ↗
37. A high-throughput framework for determining adsorption energies on solid surfaces10.1038/s41524-017-0017-z ↗
38. Molybdenum carbide catalysts: I. Synthesis of unsupported powders10.1016/0021-9517(87)90218-1 ↗
39. Simultaneous hydrodesulfurization, hydrodeoxygenation, and hydrogenation with molybdenum carbide10.1016/S0926-860X(97)00342-6 ↗
40. A grid-based Bader analysis algorithm without lattice bias10.1088/0953-8984/21/8/084204 ↗
41. Improved grid-based algorithm for Bader charge allocation10.1002/jcc.20575 ↗
42. A fast and robust algorithm for Bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
43. Accurate and efficient algorithm for Bader charge integration10.1063/1.3553716 ↗
44. Departures from the adsorption energy scaling relations for metal carbide catalysts10.1021/jp503756g ↗
45. Cluster-size-dependent interaction between ethylene and CuCl2 clusters supported via γ-alumina10.1021/acs.jpcc.9b11037 ↗
46. The mechanism of low-temperature CO oxidation on IB group metals and metal oxides10.1002/cctc.201100298 ↗
47. Composition, structure, and stability of RuO2(110) as a function of oxygen pressure10.1103/PhysRevB.65.035406 ↗
48. NASA Thermo Build. https://cearun.grc.nasa.gov/ThermoBuild/ceaThermoBuild.htm, 2002 (accessed 7 January 2022).
49. Electronic factors determining the reactivity of metal surfaces10.1016/0039-6028(96)80007-0 ↗
50. Charge effect in S enhanced CO adsorption: A theoretical study of CO on Au, Ag, Cu, and Pd (111) surfaces coadsorbed with S, O, Cl, and Na10.1063/1.3483235 ↗
51. High activity carbide supported catalysts for water gas shift10.1021/ja110705a ↗
52. Alumina supported Pt-Mo2C catalysts for the water-gas shift reaction10.1016/j.jcat.2013.04.007 ↗
53. The influence of water on the performance of molybdenum carbide catalysts in hydrodeoxygenation reactions: A combined theoretical and experimental study10.1002/cctc.201700181 ↗
54. Density functional theory study of H and CO adsorption on alkali-promoted Mo2C surfaces10.1021/jp200950a ↗
55. Structure and stability of β-Mo2C bulk and surfaces: A density functional theory study10.1016/j.susc.2009.01.041 ↗
56. WulffPack: A Python package for Wulff constructions10.21105/joss.01944 ↗
57. C.H. Bartholomew, R.J. Farrauto, Fundamentals of Industrial Catalytic Processes, second ed., John Wiley & Sons, Inc., Hoboken, 2006. https://doi.org/10.1002/9780471730071.10.1002/9780471730071 ↗
58. Fischer-Tropsch synthesis over early transition metal carbides and nitrides: CO activation and chain growth10.1016/j.jcat.2015.05.020 ↗
59. DFT investigations into surface stability and morphology of δ-MoC catalyst10.1016/j.apsusc.2019.143790 ↗
60. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting10.1016/j.jcat.2010.09.007 ↗
61. Identification of surface reactivity descriptor for transition metal oxides in oxygen evolution reaction10.1021/jacs.6b05398 ↗
62. Identifying trends and descriptors for selective CO2 conversion to CO over transition metal carbides
63. Computational high-throughput screening of electrocatalytic materials for hydrogen evolution10.1038/nmat1752 ↗
64. Hydrogen evolution over bimetallic systems: understanding the trends10.1002/cphc.200500663 ↗
65. β-Mo2C/MoO2 heterostructures for hydrogen evolution reaction: Morphology and catalytic activity regulated by heteroatom doping10.1016/j.ijhydene.2020.10.102 ↗
66. Acetic acid hydrodeoxygenation on molybdenum carbide catalysts10.1039/C8CY00358K ↗
67. Surface reconstruction and catalysis10.1146/annurev.pc.45.100194.003445 ↗
68. Surface reconstructions of metal oxides and the consequences on catalytic chemistry10.1021/acscatal.9b01097 ↗
69. XSEDE: Accelerating scientific discovery10.1109/MCSE.2014.80 ↗