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Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation
Nugrahaa, Saputro A.G.a, Agusta M.K.a, Yuliarto B.a, Dipojono H.K.a, Rusydi F.b, Maezono R.c
a Engineering Physics Research Group, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Airlangga University, Surabaya, 60115, Indonesia
c School of Information Science, Japan Advanced Institute of Science and Technology, Nomi, 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]© 2017 Elsevier B.V.First principles investigation based on density functional theory is done to study the adsorption of CO and NO on polar ZnO(0002) surface. Adsorption systems consist of clean and defective ZnO surfaces, taking into account the existence of pre-adsorbed species such as OH. It is found that the clean ZnO is selective toward NO adsorption. However, the inclusion of vacancy removes the selectivity on NO in favor of CO adsorption. The availability of OH on surface prior to adsorption improves the overall adsorption on defective surfaces and modifies the trend of selectivity.[/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]Adsorbed species,Adsorption system,CO adsorption,CO and NO,First-principles investigations,NO adsorption,ZnO 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=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Adsorption,CO,DFT,NO,ZnO(0002)[/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.apsusc.2017.03.009[/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]