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DFT + U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces
Ahmad F.a,b, Agusta M.K.a, Maezono R.c, Dipojono H.K.a
a Engineering Physics Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Bandung, Indonesia
b Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Bogor, Indonesia
c School of Information Science, Japan Advanced Institute of Science and Technology, Nomi, Ishikawa, 923-1292, 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]© 2019 IOP Publishing Ltd.Surface interaction through adsorption and dissociation between H2O and metal oxides plays an important role in many industrial as well as fundamental processes. To gain further insights on the interaction, this study performs dispersion-corrected Hubbard-corrected density functional theory calculations in H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces. The nonstoichiometric surfaces consist of oxygen vacancy defect and oxygen-preadsorbed surfaces. This study finds that H2O is chemically adsorbed on the top of Cusub and Cusub-Cusub bridge due to the interaction of its p orbital with d orbital of Cu. The adsorption is found to be the strongest on the surface with the oxygen vacancy defect, followed by the stoichiometric surface, and the oxygen-preadsorbed surface. The oxygen vacancy increases the reactivity for H2O adsorption and reduces the reaction energy required for H2O dissociation on the surface. However, the surface modification by the oxygen-preadsorbed significantly reduces the barrier energy for H2O dissociation when compared with the other surfaces.[/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]Barrier energy,CuO(1 1 1),Dft + u,Non-stoichiometric,Oxygen vacancy defects,Reaction energy,Stoichiometric surfaces,Surface interactions[/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]CuO(1 1 1),Dispersion-corrected DFT + U,H2O adsorption,H2O dissociation[/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/10.1088/1361-648X/ab4b34[/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]