Density functional of carbon nanostructures containing nitrogen defects-decorated by metallic nanoparticles-stability, formation and catalytic performance


SNIC 2016/1-402


SNAC Medium

Principal Investigator:

Thomas Wågberg


Umeå universitet

Start Date:


End Date:


Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

10402: Fysikalisk kemi




We are investigating a number of different interesting carbon nanostructures modified by substitutional defects, metal nanoparticles and transition metal oxide nanoparticles. The aim with our projects is to understand the stability and formation of these defects, the interaction of the carbon nanostructures with the metal nanoparticles and the performance of these materials for catalytic reaction such as water splitting, oxygen reduction reactions and alcohol oxidation in fuel cells. Our last application was granted with six months project time only. We would be very happy if the project time could be granted for 12 months to allow for longer planning of our projects. In the last six months we have carried out a number of successful studies of fascinating hybrid materials, and we have published the following scientific papers using the HP2CN infrastructure. In all of them we have acknowledged HP2CN for support 1. Joakim Ekspong, Tiva Sharifi, Andrey Shchukarev, Alexey Klechikov, Thomas Wågberg, Eduardo Gracia‐Espino. "Stabilizing Active Edge Sites in Semicrystalline Molybdenum Sulfide by Anchorage on Nitrogen‐Doped Carbon Nanotubes for Hydrogen Evolution Reaction" Adv. Func. Mater. DOI: 10.1002/adfm.201601994 2. E Gracia-Espino, F López-Urías, H Terrones, M Terrones. "Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations." RSC Advances, 6, 21954-21960 3. Anjana Sarkar, Eduardo Gracia-Espino, Thomas Wågberg, Andrey Shchukarev, Melinda Mohl, Anne-Riikka Rautio, Olli Pitkänen, Tiva Sharifi, Krisztian Kordas, Jyri-Pekka Mikkola. "Photocatalytic reduction of CO2 with H2O over modified TiO2 nanofibers: Understanding the reduction pathway." Nano Res. (2016) 9: 1956. 4. Alagappan Annamalai, Hyun Hwi Lee, Sun Hee Choi, Su Yong Lee, Eduardo Gracia-Espino, Arunprabaharan Subramanian, Jaedeuk Park, Ki-jeong Kong, Jum Suk Jang. "Sn/Be Sequentially co-doped Hematite Photoanodes for Enhanced Photoelectrochemical Water Oxidation: Effect of Be2+ as co-dopant." Sci Rep. 2016; 6: 23183. Recently two new PhD students have joined the project and we therefore are full of optimism for the outcome of the project.