First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface
Tài liệu tham khảo
Cooper, 1980, Carbon deposition from propylene on polycrystalline and single crystal iron, J Catal, 62, 35, 10.1016/0021-9517(80)90418-2
Pippel, 1998, Micromechanisms of metal dusting on Fe-base and Ni-base alloys, Mater Corros, 49, 309, 10.1002/(SICI)1521-4176(199805)49:5<309::AID-MACO309>3.0.CO;2-1
Jiang, 2003, Carbon dissolution and diffusion in ferrite and austenite from first principles, Phys Rev B, 67, 214103, 10.1103/PhysRevB.67.214103
Hong, 2003, Surface energy anisotropy of iron surfaces by carbon adsorption, Curr Appl Phys, 3, 457, 10.1016/j.cap.2003.07.001
Jiang, 2005, Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles, Phys Rev B, 71, 045402, 10.1103/PhysRevB.71.045402
De Smit, 2008, The renaissance of iron-based Fischer–Tropsch synthesis: On the multifaceted catalyst deactivation behaviour, Chem Soc Rev, 37, 2758, 10.1039/b805427d
Begtrup, 2009, Facets of nanotube synthesis: High-resolution transmission electron microscopy study and density functional theory calculations, Phys Rev B, 79, 205409, 10.1103/PhysRevB.79.205409
Moulijn, 2001, Catalyst deactivation: Is it predictable? What to do?, Appl Catal A, 212, 3, 10.1016/S0926-860X(00)00842-5
Liao, 2007, Density functional theory study of CO adsorption on the (10 0), (001) and (010) surfaces of Fe3C, J Mol Catal A, 269, 169, 10.1016/j.molcata.2007.01.015
Cao, 2008, Adsorption and reaction of surface carbon species on Fe5C2(001), J Phys Chem C, 112, 14883, 10.1021/jp803326k
Li, 2001, Structural analysis of unpromoted Fe-based Fischer–Tropsch catalysts using X-ray absorption spectroscopy, Appl Catal A, 219, 215, 10.1016/S0926-860X(01)00694-9
Bartholomew, 2001, Mechanisms of catalyst deactivation, Appl Catal A, 212, 17, 10.1016/S0926-860X(00)00843-7
Stewart, 1985, Application of conversion electron mossbauer spectroscopy to the study of carbon deposition on iron, J Catal, 94, 360, 10.1016/0021-9517(85)90201-5
Arabczyk, 1993, Electron spectroscopy studies on carbon segregation from a mono-crystalline α-Fe(111) specimen, Appl Surf Sci, 65/66, 94, 10.1016/0169-4332(93)90641-N
Arabczyk, 1999, The comparison of the different adsorption states of non-metals on the iron surface, Vacuum, 54, 3, 10.1016/S0042-207X(98)00425-4
Arabczyk, 1991, On the underlayer and overlayer adsorption of oxygen, nitrogen and carbon on the iron (111) surface, Surf Sci, 247, 264, 10.1016/0039-6028(91)90135-F
Riikonen, 2010, Submonolayers of carbon on alpha-Fe facets: An ab initio study, Phys Rev B, 82, 125459, 10.1103/PhysRevB.82.125459
Kresse, 1996, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput Mater Sci, 6, 15, 10.1016/0927-0256(96)00008-0
Perdew, 1996, Generalized gradient approximation made simple, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865
Blochl, 1994, Improved tetrahdron method for brillouin-zone integrations, Phys Rev B, 49, 16223, 10.1103/PhysRevB.49.16223
Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys Rev B, 59, 1758, 10.1103/PhysRevB.59.1758
Methfessel, 1989, High-precision sampling for brillouin-zone integration in metals, Phys Rev B, 40, 3616, 10.1103/PhysRevB.40.3616
Sokolov, 1986, Multilayer relaxtion of a clean bcc Fe(111) surface, Phys Rev B, 33, 1397, 10.1103/PhysRevB.33.1397
Henkelman, 2000, Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points, J Chem Phys, 113, 9978, 10.1063/1.1323224
Lin, 1998, S-induced faceting transformations on Fe(111), Surf Sci, 395, 30, 10.1016/S0039-6028(97)00597-9
Wang, 2007, Formation of carbon species on Ni(111): Structure and Stability, J Phys Chem C, 111, 10894, 10.1021/jp070608v
Swart, 2008, Intermediates in the formation of graphitic carbon on a flat FCC-Co(111) surface, J Phys Chem C, 112, 12899, 10.1021/jp803305s
Ramírez-Caballero, 2009, Growth of carbon structures on stepped (211) Co surfaces, J Phys Chem C, 113, 15658, 10.1021/jp902878q
Zhao, 2001, Spray-dried iron Fischer-Tropsch catalysts: 2 Effect of carburization on catalyst attrition resistance, Ind Eng Chem Res, 40, 1320, 10.1021/ie0006458
