Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals

Citation:
Zhang, F, Wang Y, Chou MY.  2012.  Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals, Sep. Journal of Physical Chemistry C. 116:18663-18668., Number 35

Abstract:

Dissociative chemisorption of H-2 on the Al surface is a crucial step in the regeneration of promising hydrogen-storage materials such as alane and alanates. We show from first-principles calculations that transition metals such as V and Nb can act as effective catalysts for H-2 interaction with Al(100). When located at subsurface sites, V and Nb can reduce the activation barrier for H-2 dissociation by significantly larger values than the well-studied catalyst Ti. In addition, the binding energy of a H atom on the surface can be enhanced by as much as 0.4 eV when V or Nb is introduced in the sublayers of Al(100). The diffusion barrier for the adsorbed hydrogen is reduced by similar to 0.1 eV, showing an increased hydrogen mobility. The mechanism of promoting the metal surface reactivity by subsurface alloying with transition metals proposed in this work may serve as a new possible scheme for catalytic reactions on the metal surface.

Notes:

ISI Document Delivery No.: 999UDTimes Cited: 0Cited Reference Count: 24Cited References: Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6 Chaudhuri S, 2006, J AM CHEM SOC, V128, P11404, DOI 10.1021/ja060437s Chaudhuri S, 2005, J PHYS CHEM B, V109, P6952, DOI 10.1021/jp050558z Chen JC, 2009, J PHYS CHEM C, V113, P11027, DOI 10.1021/jp809636j Du AJ, 2007, CHEM PHYS LETT, V450, P80, DOI [10.1016/j.cplett.2007.09.090, 10.1016/j.cplett.2007.09-090] FINHOLT AE, 1955, J INORG NUCL CHEM, V1, P317, DOI 10.1016/0022-1902(55)80038-3 Go EP, 1999, SURF SCI, V437, P377, DOI 10.1016/S0039-6028(99)00725-6 Graetz J, 2007, J PHYS CHEM C, V111, P19148, DOI 10.1021/jp076804j Graetz J, 2009, CHEM SOC REV, V38, P73, DOI 10.1039/b718842k GUNDERSEN K, 1994, SURF SCI, V304, P131, DOI 10.1016/0039-6028(94)90759-5 Hu JJ, 2012, ADV ENERGY MATER, V2, P560, DOI 10.1002/aenm.201100724 Jensen C, SOLID STATE HYDROGEN, P381 Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 Li L, 2012, J MATER CHEM, V22, P3127, DOI 10.1039/c1jm14936a Luo WF, 2004, J ALLOY COMPD, V385, P224, DOI 10.1016/j.jallcom.2004.05.004 MAMULA M, 1967, COLLECT CZECH CHEM C, V32, P884 PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 Spisak D, 2005, SURF SCI, V582, P69, DOI 10.1016/j.susc.2005.03.005 Tollefson J, 2010, NATURE, V464, P1262, DOI 10.1038/4641262a VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892 Venables J. A., 2000, INTRO SURFACE THIN F Wang Y, 2011, PHYS REV B, V83, DOI 10.1103/PhysRevB.83.195419 Wong BM, 2011, J PHYS CHEM C, V115, P7778, DOI 10.1021/jp112258sZhang, Feng Wang, Yan Chou, M. Y.Chou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632, DE-FG02-05ER46229]This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Awards DEFG02-97ER45632 and DE-FG02-05ER46229.Amer chemical socWashington

Website