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Conformational effects on hydrazine and OH coadsorption on Ni(111): A first-principles investigation
Agusta M.K.a, Purwoko P.H.a, Saputro A.G.a, Fathurrahman F.a, Dipojono H.K.a, Dino W.A.b
a Engineering Physics Research Group, Faculty of Industrial Engineering, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Department of Precision Science & Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, 565-0872, Japan
[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]© 2017Using first-principles Density Functional Theory calculations, we investigated coadsorption of hydrazine (N2H4) and OH on Ni(111) surface. Two types of N2H4 conformations: anti and cis-conformer, with coadsorbed OH on several high symmetry sites on Ni(111) surface were studied. We found that coadsorption with cis-conformer N2H4 significantly modifies OH site preferences while such modification is less profound for coadsorption with anti-conformer N2H4. On the other way around, the cis-confomer N2H4 coadsorption becomes more stable due to the pressence of OH. We identified the electrostatic attractive dipole interaction between the coadsorbed species as the underlying mechanism for the stabilization. This electrostatic interaction is particularly strong for cis-conformer N2H4 due to its large dipole moment. We also found N[sbnd]H bond elongation for cis-conformer N2H4 coadsorption with OH due to the interaction between accumulated charge in OH with the H atom of N2H4. Therefore, it can be inferred that coadsorption with OH promotes the dehydrogenation reaction of N2H4 via stabilization of cis-confomer N2H4.[/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]Accumulated charge,Co-adsorption,Conformational effect,Dehydrogenation reactions,Dipole interaction,First-principles density functional theory,First-principles investigations,Site preferences[/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]Coadsorption,Conformation,Density functional theory,Hydrazine,Nickel,OH[/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][/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.susc.2017.06.013[/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]