A mean-field modeling study of the interaction between hydrogen and a palladium (110) single crystal

Mavrikakis, M.; Schwank, J. W.; Gland, J. L.
November 1996
Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p8398
Academic Journal
A new interpretation of the temperature programmed desorption (TPD) spectra of hydrogen on a Pd(110) single crystal surface is presented. The transient mean-field model developed accounts for both adsorption on the surface and diffusion of hydrogen into the lattice of the crystal. A new approach for modeling TPD spectra is developed, in which both the isothermal exposure as well as the temperature ramp of the TPD experiment are modeled in a consistent way. We demonstrate that for systems with substantial diffusion of the adsorbate into the substrate’s lattice it is not sufficient to report exposure values. For such systems, exposure time has a far more pronounced effect than the exposure pressure has on the TPD spectra, because diffusion is a strongly time-dependent process. The modeling and experimental results for the H2/Pd(110) system are in good agreement and suggest the existence of a distinct subsurface state, in addition to the surface and bulk states of hydrogen. Low frequency factors derived from the model for the processes connecting the subsurface with the surface and bulk state emphasize the restricted nature of the corresponding transition states. © 1996 American Institute of Physics.


Related Articles

  • Taper with Palladium Coating in Photoniс Crystal Fiber as a Sensitive Element of Hydrogen Sensor. Minkovich, V. P.; Sotsky, A. B.; Shilov, A. V.; Sotskaya, L. I. // Journal of Applied Spectroscopy;Mar2019, Vol. 86 Issue 1, p112 

    An electrodynamic model of a fiber-optic hydrogen sensor is proposed, in which a taper with a nanoscale palladium coating, created in a photonic crystal fiber, is used as the sensing element. Based on the model, experimental data have been processed for transmission spectra of a taper with an...

  • Coverage dependence of hydrogen absorption into Pd(111). Nobuhara, K.; Kasai, H.; Nakanishi, H.; Okiji, A. // Journal of Applied Physics;11/15/2002, Vol. 92 Issue 10, p5704 

    We investigate the absorption of H into Pd(111). In particular, we study the coverage dependence of the H-induced relaxation of the Pd lattice and the corresponding variation in the energy barrier for H absorption. We calculate, within density functional theory, the corresponding potential...

  • Hydrogen sensing with palladium-coated optical fibers. Butler, M. A.; Ginley, D. S. // Journal of Applied Physics;10/1/1988, Vol. 64 Issue 7, p3706 

    Demonstrates the use of palladium-coated, single-mode optical fibers as hydrogen sensors. Description of the system for measurement of hydrogen concentrations using palladium-coated fibers; Response of palladium-coated fibers to a wide range of hydrogen concentrations; Morphology of the...

  • Effect of temperature gradient on concentration profile of hydrogen in a palladium lattice. Lee, W. M.; Uhm, Han S. // Journal of Applied Physics;2/1/1993, Vol. 73 Issue 3, p1011 

    Deals with a study which performed a thermodynamic calculation of the distribution of hydrogen atoms absorbed in a one-dimensional palladium rod. Details on the concentration of hydrogen atoms in palladium; Computational model; Results and discussion.

  • Metal hydride formation in palladium and palladium rich intermetallic compounds studied by in situ neutron diffraction. Kohlmann, H.; Kurtzemann, N.; Hansen, T. C. // Powder Diffraction;Sep2013 Supplement, Vol. 28 Issue S2, pS242 

    In order to investigate the hydrogenation of intermetallic compounds, a gas pressure cell for in situ neutron powder diffraction based on a sapphire crystal tube was constructed. By proper orientation of the single crystal Bragg peaks of the container material can be avoided, resulting in a very...

  • Magnetic characterization of a hydrogen phase trapped inside deep dislocation cores in a hydrogen-cycled PdH x ( x ≈ 4.5 × 10−4) single crystal. Lipson, A. G.; Heuser, B. J.; Castano, C. H.; Lyakhov, B. F.; Tsivadze, A. Yu. // Journal of Experimental & Theoretical Physics;Sep2006, Vol. 103 Issue 3, p385 

    The magnetic characterization of Pd single crystals deformed by cycling in a hydrogen atmosphere has been performed. Based on evidence obtained from thermal desorption analysis, it is shown that the condensed hydrogen phase formed inside deep dislocation cores in PdH x ( x = H/Pd ≈ 4.5...

  • Formation of a [2]rotaxane and [2]catenane based on PdBr2L2 as a template. Blight, Barry A.; Wisner, James A.; Jennings, Michael C. // Canadian Journal of Chemistry;Jan2009, Vol. 87 Issue 1, p205 

    Previous studies have determined that neutral palladium(II) dibromide complexes template the formation of [2]pseudorotaxanes, albeit with weaker affinities than the analogous palladium(II) dichloride species. Here, the self-assembly of both [2]rotaxane (2) and [2]catenane (5) were attempted...

  • The Influence of Pd Particles Distribution Position on Pd/CNTs Catalyst for Acetylene Selective Hydrogenation. Lu, Haimeng; Xu, Bolian; Wang, Xizhang; Hu, Zheng; Fan, Yining // Catalysis Letters;Dec2014, Vol. 144 Issue 12, p2198 

    The structure and catalytic properties of Pd catalyst supported on the outer surface or inner surface of carbon nanotubes (CNTs) have been investigated by using various experimental techniques combined with acetylene selective hydrogenation tests. It has been shown that Pd/CNTs-out catalyst...

  • Size-dependent hydrogen uptake behavior of Pd nanoparticles revealed by photonic crystal surface waves. Konopsky, Valery N.; Basmanov, Dmitry V.; Alieva, Elena V.; Sekatskii, Sergey K.; Dietler, Giovanni // Applied Physics Letters;2/20/2012, Vol. 100 Issue 8, p083108 

    We present an optical method of study of nanoparticle properties using photonic crystal surface waves. Palladium nanoparticles were deposited on a surface of a one-dimensional photonic crystal, which supports the propagation of p-polarized optical surface waves. The changes in the nanoparticle...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics