Comparative DFT and catalytic evaluation of modified graphene supported nano oriented metals for electrochemical oxygen reduction and C-C coupling reactions
Project ID: PN-III-P1-1.1-TE2016-2191


1. Poster: I.-C. Man, S.-G. Soriga, “How does vacancies near Fe/Co-Nx centers in graphene influence the ORR activity? DFT analysis”, 18th Nordic Symposium on catalysis (NSC), 26-28 August 2018, Copenhagen, Denmark.
2. Oral presentation: I.-C.Man ,S.-G.Soriga, “ Role of lattice defects surrounding Fe/CoNx sites in graphene catalytic activity for oxygen reduction in Fuell cells”, The XXXVth National Conference of Chemistry,02-05 October 2018, Calimanesti, Valcea, Romania.
3. Oral presentation: I.-C. Man, S.-G. Soriga, “DFT study of gold clusters on graphene for Suzuki-Miyaura coupling”, The 12 International Symposium of the Romanian Catalysis Society, 05-07 June, 2019, Bucharest, Romania.
4. Oral presentation (research telegram): –I.-C. Man, S.-G. Soriga, “DFT study of gold nanoplatelet facets/edges reactivity in Suzuki Miyaura coupling”, EUCO-CTC 2019, 12th European Conference on Computational and theoretical chemistry, 1-5 September 2019. Perugia, Italia.
5. Oral presentation: N. Candu, I.-C. Man, A. Simion,V. Parvulescu, H. Garcia, Suzuki-Miyaura reaction catalyzed by gold nanoparticles on graphene, International Conference Catalysis and Organic Synthesis ICCOS 2019, 15-12 September 2019,Moscow, Russia


1. N. Candu, I.-C. Man, A. I. Simion, B.Cojocaru, S.M. Coman, C. Bucur,A. Primo, H. Garcia, V. Parvulescu, “Nitrogen-doped graphene as metal free basic catalyst for coupling reactions”, J. Catal., 2019, 376, 238-247 (IF=7.723):;
2. I.C. Man, I.Tranca, S.-G. Soriga, “First principle studies of oxygen reduction reaction on N doped graphenre: impact of N concentration, position and co-adsorbate effect”, Applied Surface Science,2020,510,145470 (IF=5.155) :;
3. I.C. Man, S.-G. Soriga, “A theoretical study of the influence of gold nanoplatelets sites in C-C coupling reaction”, Molecular Catalysis,2020,485,110845 (If=2.943):;
4. A.I. Simion, N. Candu, C.Bogdan, C. Simona, B.Cristina,F. Amparo, I.-C. Man, A. Primo,V. Parvulescu, H. Garcia, “Antimony oxide nanoparticles grafted on defective graphenes as heterogeneous base catalysts for coupling reactions”, J.Catalysis,2020,390,135-149: href=";
5. D.L.Isac, S.G.Soriga, I.C.Man,” How do the co-adsorbates affect the ORR activity of undoped and N doped graphene nanoribbon edges? A DFT study”, J.Physical Chemistry C, 2020, 124, 42:;
6. I.C. Man, S.-G. Soriga, “Effect of vacancies upon reactivity of porphyrin like Co-N centers in graphene for ORR”, to be submitted Phys.Chem.Chem.Phys.