Scheffler

Flammer B, Scheffler M, Jacobsen K W and Norskov J K 1994 Multidimensional potential energy surface for H2 dissociation over Cu(111) Phys.Rev. Lett. 73 1400... 

Gi-op A, Wilke S and Scheffler M 1995 6-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(IOO)-steering and steric effects Phys.Rev. Lett. 75 2718... 

Wei C M, Gross A and Scheffler M 1998 Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur-covered Pd(IOO) surface Phys. Rev. B 57 15 572... 

Tomanek D, Wilke S and Scheffler M 1997 Hydrogen-induced polymorphism of the Pd(110) surface Phys. Rev. Lett. 79 1329... 

Stampfl C and Scheffler M 1997 Mechanism of efficient carbon monoxide oxidation at Ru(OOOI) J. Vac. Sci. Technoi. A 15 1635... 

Stampfl C and Scheffler M 1997 Anomalous behavior of Ru for catalytic oxidation a theoretical study of the catalytic reaction CO+1/2 O2 to CO2 Phys. Rev. Lett. 78 1500... 

Stampfl C and Scheffler M 1996 Theoretical study of O adlayers on Ru(OOOI) Phys. Rev. B 54 2868... 

Scheffler M, Droste Ch, Fleszar A, Maca F, Wachutka G and Barzel G 1991 A self-consistent surface-Green-function (SSGF) method Physica B 172 143... 

Wachutka G, Fleszar A, Maca F and Scheffler M 1992 Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk J. Phys. Condens Matter A 2831 Bormet J, Neugebauer J and Scheffler M 1994 Chemical trends and bonding mechanisms for isolated adsorbates on Al(111) Phys. Rev. B 49 17 242... 

Wenzien B, Bormet J and Scheffler M 1995 Green function for crystal surfaces I Comp. Phys. Common. 88 230... 

Scheffler, N. E. (1996). "Inherently Safer Latex Plants. Process Safety Progress 15, 1 (Spring), 11-17. 

P. Ruggerone, C. Ratsch, M. Scheffler. In D. A. King, D. P. Woodruff, eds. Growth and Properties of Ultrathin Epitaxial Layers. Amsterdam Elsevier, 1997. 

M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler. Comp Phys Commun 107 S1, 1997. 

Schmidt, L. and Scheffler, H. U.S. Patent 2,892,753 June 30, 1959 assigned to C.H. Soehr-inger Sohn, Germany... 

In this chapter, we will give a general description of electrochemical interfaces representing thermodynamically closed systems constrained by the presence of a hnite voltage between electrode and electrolyte, which will then be taken as the basis for extending the ab initio atomistic thermodynamics approach [Kaxiras et ah, 1987 Scheffler and Dabrowski, 1988 Qian et al., 1988 Reuter and Scheffler, 2002] to electrochemical systems. This will enable us to qualitatively and quantitatively investigate and predict the structures and stabilities of full electrochemical systems or single electrode/electrolyte interfaces as a function of temperature, activi-ties/pressures, and external electrode potential. 

In this section, we will investigate the surface structure of the electrode in the potential range before a surface or bulk oxide starts forming, and will restrict ourselves to the adsorption of atomic oxygen only (not OH ) [Jacob and Scheffler, 2007]. Furthermore, in our simulations, we assume a single-crystal Pt(lll) electrode, which will be compared with the experimental CV curve (Fig. 5.9) for poly crystalline Pt. This simplification is motivated by the fact that our interest here is to describe the general behavior of the system only. 

Horn K, Scheffler M. 2000. Electronic Structure 2 (Handbook of Surface Science). Amsterdam North-HoUand. 

Jacob T, Scheffler M. 2007. Extended ab-initio atomistic thermodynamics for electrochemical systems. Submitted for publication. 

Reuter K, Scheffler M. 2002. Composition, structure, and stability of Ru02(l 10) as function of oxygen pressure. Phys Rev B 65 035406. 

Scheffler M, Dabrowski J. 1988. Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors. Phil Mag A 58 107-121. 

Stampfl C, Schwegmann S, Over H, Scheffler M, Ertl G. 1996. Structure and stability of a high coverage (1 x 1) oxygen phase on Ru(OOOl). Phys Rev Lett 77 3371-3374. 

Todorova M, Li WX, Ganduglia-Pirovano MV, Stampfl C, Reuter, Scheffler M. 2002. Role of subsurface oxygen in oxide formation at transition metal surfaces. Phys Rev Lett 8909 6103. 

Stampfl C, KreuzerHJ, Payne SH, PfniirH, Scheffler M. 1999. First-principles theory of surface thermodynamics and kinetics. Phys Rev Lett 83 2993. 

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