| 1. |
Anant Vaishnav, Shigenori Fujikawa, Aleksandar Staykov, Curvature Effect in Polydimethylsiloxane Interaction with CO2. Insights from Theory, The Journal of Physical Chemistry A, J. Phys. Chem. A 2023, 127, 4, 876–885, 2023.01. |
| 2. |
Craig Lawley, Arian Arab, Anna Hartl, Aleksandar Staykov, Max Döbeli, Thorsten Schmitt, Daniele Pergolesi, Thomas Lippert, Vladimir N Strocov, Momentum-resolved electronic structure of LaTiO2N photocatalysts by resonant Soft-X-ray ARPES, Communications Materials, Volume
4
Issue
1
Pages
15, 2023.02. |
| 3. |
Aleksandar Staykov, Thi Nguyen, Taner Akbay, and Tatsumi Ishihara, Oxygen Reduction Reaction and Electronic Properties of LnO-Terminated Surfaces of Pr2NiO4 and La2NiO4, Journal of Physical Chemistry C, J. Phys. Chem. C 2022, 126, 17, 7390–7399, 2022.04, Density functional theory calculations were performed to elucidate the origin of catalytic activity of the pristine LnO-terminated surfaces of two Ruddlesden–Popper phase oxides of industrial interest. The direct comparison of molecular oxygen interaction with La2NiO4 and Pr2NiO4 allowed us to evaluate the electronic effect on the oxygen reduction reaction energetics. We have further addressed the surface catalytic activity as a function of interstitial oxygen occupancy in the rock salt layer and provided a possible explanation for the limits of the interstitial oxygen concentration. The oxide ion transport in the rock salt layer was compared for La2NiO4.125 and Pr2NiO4.125. The diffusion difference was attributed to the electronic structure of the valence shells of Pr and La. The different polarizability of those elements would lead to the opposite effect on the transition state stability. In-depth understanding of the La2NiO4 and Pr2NiO4 (including La2NiO4.125 and Pr2NiO4.125) electronic properties allowed us to refer electronic and hole conductivities to the computed band gaps and the electronic structure of the valence bands. Our study shows that while La2NiO4 and Pr2NiO4 share a similar crystallographic structure, the most important properties, such as surface catalytic activity, ionic diffusivity, and electron transport, are a direct consequence of the valence shell structure of the Ln cations: La and Pr.. |
| 4. |
Yao Zhao, John Kilner, Tatsumi Ishihara, Kazunari Yoshizawa, Aleksandar Staykov, Effect of electronic interactions and coordination spheres on ionic diffusion in LaxSr1-xGayMg1-yO3-δ, Journal of Physics and Chemistry of Solids, 161, 110393, 2022.01, The effect of the partial covalent character of cations on their ionic diffusivity in LaxSr1-xGayMg1-yO3-δ, a perovskite with AxA'x-1ByB'y-1O3-δ general formula, is determined computationally using plane wave, periodic, pseudopotential density functional theory. The diffusion of ions is assumed to take place by a vacancy-mediated transport mechanism. Using Vineyard's transition state theory, diffusion coefficients for each ion are obtained. The results of the calculations show that at temperature of 1000 K the diffusivity of the oxide ion is greater than that of the A-site cations by at least ten orders of magnitude, and the diffusivities of the A-site cations are greater then the diffusivities of B-site cations by at least eight orders of magnitude. Those results are related to local ionic mobilities and are not representative for macroscopic ionic diffusion. The diffusivities of rather covalent, polarizable, cations (La and Ga) were found …. |
| 5. |
A Staykov, S Fukumori, K Yoshizawa, K Sato, T Ishihara, J Kilner
, Interaction of SrO-terminated SrTiO3 surface with oxygen, carbon dioxide, and water
, Journal of Materials Chemistry A , 6, 22662-22672., 2018.08. |
| 6. |
MH Mahyuddin, Y Shiota, A Staykov, K Yoshizawa
, Theoretical overview of methane hydroxylation by copper–oxygen species in enzymatic and zeolitic catalysts
, Accounts of Chemical Research , 51, 2382-2390., 2018.08. |
| 7. |
T Fujisaki, A Staykov, Y Jing, K Leonard, NR Aluru, H Matsumoto
, Understanding the effect of Ce and Zr on chemical expansion in yttrium doped strontium cerate and zirconate by high temperature X-ray analysis and density functional theory
, Solid State Ionics, 333, 1-8., 2019.08. |
| 8. |
R Komoda, M Kubota, A Staykov, P Ginet, F Barbier, J Furtado
, Inhibitory effect of oxygen on hydrogen‐induced fracture of A333 pipe steel
, Fatigue & Fracture of Engineering Materials & Structures , 42, 1387-1401., 2019.08. |
| 9. |
K Ikeda, Y Hori, MH Mahyuddin, Y Shiota, A Staykov, T Matsumoto, Kazunari Yoshizawa, Seiji Ogo
, Dual Catalytic Cycle of H2 and H2O Oxidations by a Half-Sandwich Iridium Complex: A Theoretical Study
, Inorganic chemistry, 58, 7274-7284., 2019.08. |
| 10. |
MH Mahyuddin, T Tanaka, Y Shiota, A Staykov, K Yoshizawa , Methane Partial Oxidation over [Cu2 (μ-O)] 2+ and [Cu3 (μ-O) 3] 2+ Active Species in Large-Pore Zeolites. , ACS Catalysis 2018 8, 1500-1509. , ACS Catalysis 2018 8, 1500-1509. , 2018.07. |
| 11. |
A Staykov, EP Ferreira‐Neto, JMYS Cruz, S Ullah, UP Rodrigues‐Filho. , The stability of titania‐silica interface. , Intern. J. Quant. Chem. 2018 118 e25495. https://doi.org/10.1002/qua.25495 , Intern. J. Quant. Chem. 2018 118 e25495. https://doi.org/10.1002/qua.25495 , 2018.07. |
| 12. |
A Staykov, H Tellez, J Druce, J Wu, T Ishihara, J Kilner. , Electronic properties and surface reactivity of SrO-terminated SrTiO3 and SrO-terminated iron-doped SrTiO3. , Sci. Tech. Adv. Mater. 2018 19, 221-230. , Sci. Tech. Adv. Mater. 2018 19, 221-230. , 2018.07. |
| 13. |
A Staykov, T Miwa, K Yoshizawa, Aerobic oxidation of alkanes on icosahedron gold nanoparticle Au55, Journal of Catalysis 2018 364, 141-153., Journal of Catalysis 2018 364, 141-153., 2018.07. |
| 14. |
J Wu, K Fujii, M Yashima, A Staykov, T Akbay, T Ishihara, JA Kilner, A systematic evaluation of the role of lanthanide elements in functional complex oxides; implications for energy conversion devices , J. Mater. Chem. A 2018 6, 11819-11829., J. Mater. Chem. A 2018 6, 11819-11829, 2018.07. |
