[vc_empty_space][vc_empty_space]
Cr, Fe – doped anatase TiO2 photocatalyst: DFT+U investigation on band gap
Ginting L.Y.a, Agusta M.K.a, Nugrahaa, Lubis A.H.a, Dipojono H.K.a
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]Photocatalytic hydrogen generation holds promise as the future source of environmentally friendly and economically feasible energy source. In order to conduct more efficient photocatalytic reaction, anatase TiO2 doped with transition metals is proposed as catalyst. Investigation was conducted by using density functional theory (DFT) augmented with Hubbard U treatment to correct the band gap of TiO2. Emergence of new states inside the band gap of doped anatase TiO2 can lead to a material with a better photocatalytic property, i.e., able to work at visible light than that of pristine TiO2 which is sensitive to UV light only. The investigated materials comply with standard hydrogen electrode (SHE), thus can be used as photocatalyst in water splitting reaction. Out of the two options tested, TiO2 doped with Fe produces a material with the better photocatalytic properties. © (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]Anatase TiO,Photo-catalytic,Photocatalytic property,Photocatalytic reactions,Standard hydrogen electrodes,Water splitting,Water splitting reactions[/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]Band gap,Photocatalytic,Water splitting[/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.893.31[/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]