[vc_empty_space][vc_empty_space]
First principle study of hydrazine and OH- Co-adsorption on Ni(111) in high coverage system
Refino A.D.a, Agusta M.K.a, Dipojono H.K.a, Nugrahaa
a Laboratory of Computational Material Design and Quantum Engineering, Engineering Physics Research Group, 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]Theoretical investigation of co-adsorption process between hydrazine (N2H4) and OH- on Ni(111) is performed using density functional theory. OH- adsorption mechanisms at various adsorption sites as well as its interaction with hydrazine in various conformations (anti, cis, and gauche) are studied. The stability of OH- adsorption on nickel surface is significantly influenced by the presence of hydrazine molecule. Among the three conformations of hydrazine, OH- adsorption on nickel surface doesn’t occur in cis conformation. Otherwise, co-adsorption occurs in system with gauche and anti conformation. In anti system, hydrazine conformation is transformed during relaxation process and forms gauche conformation as the most stable configuration of the system. © (2014) Trans Tech Publications, Switzerland.[/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]Adsorption mechanism,Anti-conformations,Co-adsorption,First-principle study,Gauche conformation,Stable Configuration,Theoretical investigations[/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]Co-adsorption,Density functional theory,Hydrazine,Nickel(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=”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/10.4028/www.scientific.net/AMR.893.35[/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]