First-principles study of the mechanism of carbon deposition on Fe(111) surface and subsurface

Journal of Fuel Chemistry and Technology - Tập 40 - Trang 202-209 - 2012
Xing-wu LIU1, Yong-wang LI1, Jian-guo WANG1, Chun-fang HUO1
1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China

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