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First principles study of N and H atoms adsorption and NH formation on Pd(111) and Pd3Ag(111) surfaces
Chantaramolee B.a, Padama A.A.B.a,b, Kasai H.a, Budhi Y.W.c
a Department of Applied Physics, Osaka University, Suita, Osaka, 565-0871, Japan
b Institute of Mathematical Sciences and Physics, College of Arts and Sciences, University of the Philippines Los Baños, LosBaños, Laguna, 4031, Philippines
c Department of Chemical Engineering, Bandung Institute of Technology, Bandung, 40132, 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]© 2014 Elsevier B.V.The role of the presence of Ag atom in Pd3Ag(111) surface on the adsorption of N and H atoms and NH species was studied by using first principles calculations based on density functional theory (DFT). The adsorption energies of N and NH species are weakened by at least 0.50eV when Ag atom is one of the nearest neighbors, in contrast to the case of H, in which the adsorption energies are weakened by at most 0.15eV. Local density of states (LDOS) profiles show that for N and NH adsorption near the silver alloy atom, the derived anti-bonding states are shifted below the Fermi level and hence the adsorption energy is weakened on the alloyed surface. In the presence of adsorbed N, the adsorption energies of H on the nearby sites are also reduced. Nonetheless, this reductions in H adsorption energies on the most stable sites are lower in Pd3Ag(111) surface. NH formations with H moving across the Pd atom on both surfaces show comparable activation barriers but the barrier is increased by 0.2-0.3eV when the formation happens across Ag atom.[/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]Ag(111) surface,Co-adsorption,First-principles study,NH formation,Pd(111)[/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 (DFT),N and H co-adsorption,NH formation,Pd(111) surface,Pd3Ag(111) 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: Ministry of Education, Culture, Sports, Science and Technology (MEXT) Grant-in-Aid for Scientific Research on Innovative Areas Program ( 2203-22104008 ) and Scientific Research programs (A) ( 26248006 ); JST ALCA Program “Development of Novel Metal-Air Secondary Battery Based on Fast Oxide Ion Conductor Nano Thickness Film”; Osaka University Joining and Welding Research Institute Cooperative Research Program ; JSPS Core-to-Core Program Advanced Research Networks “Computational Materials Design on Green Energy”. Some of the numerical calculations presented here are done using the computer facilities at the following institutes: CMC (Osaka University), ISSP, KEK, NIFS, and YITP. B. Chantaramolee and A.A.B. Padama are grateful to MEXT for the scholarship grant.[/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.memsci.2014.09.048[/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]