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Theoretical study of CO2 hydrogenation to methanol on isolated small Pdx clusters
Saputro A.G.a, Putra R.I.D.a, Maulana A.L.a, Karami M.U.a, Pradana M.R.a, Agusta M.K.a, Dipojono H.K.a, Kasai H.b,c
a Engineering Physics Research Group, Institut Teknologi Bandung, Bandung, 40132, Indonesia
b Akashi College, National Institute of Technology, Akashi, 674-8501, Japan
c Graduate School of Engineering, Osaka University, Suita, 565-0871, 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]© 2018 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of SciencesCO2 hydrogenation to methanol on small size Pdx clusters (x = 7, 9 and 13) has been studied using density functional theory calculations. It has been found that in contrast to metallic Pd system, these small Pdx clusters can interact well with CO2 molecule. CO2 molecule can be adsorbed with a bidendate configuration on the Pdx clusters. The formation of CO2 bidendate adsorption configuration facilitates the first step of CO2 hydrogenation reaction on the clusters. The energy profiles for formate pathway and reverse water gas shift + CO hydrogenation pathways on Pdx clusters are quite similar with Cu(111) surface, except for the first and last hydrogenation steps where the Pdx clusters have lower activation energies. This improvement causing the Pdx clusters to have a tolerable turn over frequencies values. In general, the usage of Pd in the form of small size cluster can improve the catalytic performance of metallic Pd for the CO2 hydrogenation to methanol because small size Pd cluster can act not only as an H2 dissociation center but also as a CO2 hydrogenation center.[/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]Catalytic performance,CO hydrogenation,CO2 hydrogenation,Energy profile,Pdx clusters,Reverse water gas shift,Theoretical study,Turnover frequency[/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,CO2,Density functional theory,Hydrogenation,Methanol,Pdx clusters[/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]This work is fully funded by Institut Teknologi Bandung through the “ Penelitian, Pengabdian kepada Masyarakat dan Inovasi ” ( P3MI ) program. AGS, MKA and HKD appreciate support from Ministry of Research, Technology and Higher Education (RISTEKDIKTI) Republic of Indonesia through the “World Class Professor” program. All calculations were performed using High Performance Computing facility in Institut Teknologi Bandung.[/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.jechem.2018.11.005[/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]