General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces.
作者： Carl A. Menning , Jingguang G. Chen
DOI: 10.1063/1.3125926
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摘要: It is well known that the unique chemical properties of transition metal alloys depend on configuration atoms bimetallic surfaces. Using density functional theory calculations, thermodynamic potential for segregation an admetal from subsurface to surface shown correlate linearly with difference in occupied d-band center, Delta epsilon(d), between these two configurations a wide range systems. The also increase Pauling electronegativity several adsorbates, including atomic H, O, C, N, S, and Se. A generalized equation provided predict stable systems different adsorbates.
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B. Hammer, J.K. Nørskov, Theoretical surface science and catalysis—calculations and concepts Advances in Catalysis. ,vol. 45, pp. 71- 129 ,(2000) , 10.1016/S0360-0564(02)45013-4
Carl A. Menning, Jingguang G. Chen, Thermodynamics and kinetics of oxygen-induced segregation of 3d metals in Pt–3d–Pt(111) and Pt–3d–Pt(100) bimetallic structures Journal of Chemical Physics. ,vol. 128, pp. 164703- 164703 ,(2008) , 10.1063/1.2900962
Luis E. Murillo, Amit M. Goda, Jingguang G. Chen, Selective hydrogenation of the C=O bond in acrolein through the architecture of bimetallic surface structures. Journal of the American Chemical Society. ,vol. 129, pp. 7101- 7105 ,(2007) , 10.1021/JA070264M
Simone Piccinin, Catherine Stampfl, Matthias Scheffler, First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment Physical Review B. ,vol. 77, pp. 075426- ,(2008) , 10.1103/PHYSREVB.77.075426
Jeff Greeley, Manos Mavrikakis, Alloy catalysts designed from first principles Nature Materials. ,vol. 3, pp. 810- 815 ,(2004) , 10.1038/NMAT1223
Ben Fowler, Christopher A Lucas, Ahmed Omer, Guofeng Wang, Vojislav R Stamenković, Nenad M Marković, None, Segregation and stability at Pt3Ni(111) surfaces and Pt75Ni25 nanoparticles Electrochimica Acta. ,vol. 53, pp. 6076- 6080 ,(2008) , 10.1016/J.ELECTACTA.2007.11.063
Yuguang Ma, Perla B. Balbuena, Pt surface segregation in bimetallic Pt3M alloys: A density functional theory study Surface Science. ,vol. 602, pp. 107- 113 ,(2008) , 10.1016/J.SUSC.2007.09.052
J. R. Kitchin, J. K. Nørskov, M. A. Barteau, J. G. Chen, Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces Physical Review Letters. ,vol. 93, pp. 156801- ,(2004) , 10.1103/PHYSREVLETT.93.156801
Víctor Soto-Verdugo, Horia Metiu, Segregation at the surface of an Au/Pd alloy exposed to CO Surface Science. ,vol. 601, pp. 5332- 5339 ,(2007) , 10.1016/J.SUSC.2007.08.022
Michael P. Teter, Michael C. Payne, Douglas C. Allan, Solution of Schrödinger's equation for large systems. Physical Review B. ,vol. 40, pp. 12255- 12263 ,(1989) , 10.1103/PHYSREVB.40.12255