@article {503,
	title = {Poisoning of hydrogen dissociation at Pd (100) by adsorbed sulfur studied by ab-initio quantum dynamics and ab-initio molecular dynamics},
	journal = {Surface Science},
	volume = {416},
	number = {1-2},
	year = {1998},
	note = {<p>ISI Document Delivery No.: 135XNTimes Cited: 37Cited Reference Count: 18Cited References: BURKE ML, 1990, SURF SCI, V237, P1, DOI 10.1016/0039-6028(90)90515-A COMSA G, 1980, SURF SCI, V95, pL210, DOI 10.1016/0167-2584(80)90566-6 Darling GR, 1995, REP PROG PHYS, V58, P1595, DOI 10.1088/0034-4885/58/12/001 Gross A, 1998, PHYS REV B, V57, P2493, DOI 10.1103/PhysRevB.57.2493 GROSS A, 1995, PHYS REV LETT, V75, P2718, DOI 10.1103/PhysRevLett.75.2718 Gross A, 1997, J VAC SCI TECHNOL A, V15, P1624, DOI 10.1116/1.580643 Gross A, 1996, CHEM PHYS LETT, V256, P417, DOI 10.1016/0009-2614(96)00489-7 HAMMER B, 1994, PHYS REV LETT, V73, P1400, DOI 10.1103/PhysRevLett.73.1400 KARIKORPI M, 1987, SURF SCI, V179, pL41, DOI 10.1016/0039-6028(87)90111-7 KAY M, 1995, CHEM PHYS LETT, V245, P311, DOI 10.1016/0009-2614(95)00975-A PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 POLANYI JC, 1969, J CHEM PHYS, V51, P1439, DOI 10.1063/1.1672194 RENDULIC KD, 1989, SURF SCI, V208, P404, DOI 10.1016/0039-6028(89)90010-1 Wei CM, 1998, PHYS REV B, V57, P15572, DOI 10.1103/PhysRevB.57.15572 Wilke S, 1996, PHYS REV B, V53, P4926, DOI 10.1103/PhysRevB.53.4926 WILKE S, 1995, SURF SCI, V329, pL605, DOI 10.1016/0039-6028(95)00355-X Wilke S, 1996, PHYS REV LETT, V76, P3380, DOI 10.1103/PhysRevLett.76.3380 ZANGWILL A, 1988, PHYSICS SURFACES, P374Gross, A Wei, CM Scheffler, MELSEVIER SCIENCE BVAMSTERDAM</p>
},
	month = {Oct},
	pages = {L1095-L1100},
	type = {Letter},
	abstract = {<p>We report calculations of the dissociative adsorption of H-2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account. The ab-initio potential-energy surface (PES) is found to be very strongly corrugated. In particular, we discuss the influence of tunneling, zero-point vibrations due to the localization of the wave function of the nuclei when narrow valleys of the PES are passed, steering of the approaching H-2 molecules towards low-energy barrier configurations, and the important role of subsurface absorbates for the hydrogen dissociation. It is shown that "established" concepts derived from low-dimensional dynamical studies are not necessarily valid in a high-dimensional treatment. (C) 1998 Elsevier Science B.V. All rights reserved.</p>
},
	keywords = {ADSORPTION, chemisorption, density functional calculations, DESORPTION, H-2 DISSOCIATION, hydrogen, models of, molecular dynamics, molecule-solid, palladium, PD(100), POTENTIAL-ENERGY SURFACE, quantum effects, reactions, sulfur, surface chemical reactions},
	isbn = {0039-6028},
	url = {<Go to ISI>://WOS:000076828200004},
	author = {Gross, A. and Wei, C. M. and Scheffler, M.}
}
