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Hydrogen absorption and hydrogen-induced reverse segregation in palladium-silver surface
Padama A.A.B.a, Kasai H.a, Budhi Y.W.b
a Department of Applied Physics, Osaka University, Japan
b Department of Chemical Engineering, Faculty of Industrial Technology, Institut Teknologi Bandung, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]Hydrogen absorption from surface to second subsurface layer of ordered and substitutionally disordered Pd3Ag(110) was investigated by performing density functional theory-based calculations. Ag segregation to topmost layer was found to be energetically favored for clean surface structure. The absorption of H in the alloy surface, for both ordered and substitutionally disordered structures, is generally characterized by lower activation barrier as compared to pure Pd surface. When H is present in the surface or subsurface regions, our results strongly suggest the tendency of subsurface Pd atoms to segregate to the surface or near surface region. The reverse segregation of Pd, along with the large lattice constant and the modified electronic structure of Pd atoms in Pd3Ag alloy could help in understanding the experimentally determined high hydrogen permeability of PdAg membranes. © 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Activation barriers,Density functionals,Disordered structures,Hydrogen absorption,Hydrogen permeability,Near surface regions,Palladium silvers,Reverse segregation[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Density functional theory,Hydrogen absorption,Induced reverse segregation,Palladium-silver surface[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text]This work is supported in part by: MEXT Grant-in-Aid for Scientific Research on Innovative Areas Program ( 2203-22104008 ) and Scientific Research programs (A) ( 24246013 ); JST ALCA Program “Development of Novel Metal-Air Secondary Battery Based on Fast Oxide Ion Conductor Nano Thickness Film” and Strategic Japan-Croatia Research Cooperative Program on Materials Sciences Program “Theoretical Modeling and Simulations of the Structural, Electronic, and Dynamical Properties of Surfaces and Nanostructures in Materials Science Research” ; Osaka University Joining and Welding Research Institute Cooperative Research Program. Some of the numerical calculations presented here done using the computer facilities at the following institutes: CMC (Osaka University), ISSP, KEK, NIFS, and YITP. AABP acknowledges MEXT for the scholarship grant; the Physics Department, De La Salle University-Manila (DLSU-M), and the Department of Science and Technology (DOST) of the Republic of the Philippines.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1016/j.ijhydene.2013.08.138[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]