Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Debolina Misra"'
Publikováno v:
Journal of Catalysis. 422:1-11
The electrochemical reduction of CO2 on single atom catalysts (SAC) has emerged as a highly promising yet intricate process, requiring an in-depth understanding of each elementary step of the reaction. Most of the theoretical studies pertaining the s
Autor:
Debolina Misra, Satyesh K. Yadav
Publikováno v:
The Journal of Physical Chemistry C. 125:28059-28066
Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable against agglomeration. In our previous work we have shown that implanted
Autor:
Debolina Misra, S. K. Yadav
Transition metals implanted in a stable oxide can either precipitate out at grain boundaries or can remain embedded in bulk. For MgO, experimentally it has been observed that some of the implanted Fe atoms precipitate out, while few Fe atoms in 2+ an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0efaf5a689c91cf8058d5e9f2eed05e8
http://arxiv.org/abs/2009.12734
http://arxiv.org/abs/2009.12734
Autor:
Debolina Misra, S. K. Yadav
Publikováno v:
Scientific Reports
Scientific Reports, Vol 9, Iss 1, Pp 1-12 (2019)
Scientific Reports, Vol 9, Iss 1, Pp 1-12 (2019)
Transition metals (TMs) implanted in oxides with rock-salt crystal structures (for example MgO and BaO) are assumed to substitute cations (Mg in case of MgO) from the lattice sites. We show that not all implanted TMs substitute cations but can be sta
Autor:
Tarun Kumar Kundu, Debolina Misra
Publikováno v:
Journal of Electronic Materials. 46:150-157
A density functional theory + Hubbard U (DFT + U) method is employed to investigate the effect of strain on the electronic and transport properties of the correlated metal LaNiO3. LaNiO3 without strain is characterized by a low temperature Fermi liqu
Autor:
Tarun Kumar Kundu, Debolina Misra
Publikováno v:
Advanced Materials Letters. 7:344-348
Autor:
Tarun Kumar Kundu, Debolina Misra
Publikováno v:
Computational Materials Science. 112:113-119
Optical properties of the pseudo-cubic lanthanum nickel oxide (LaNiO3) have been investigated using first-principle density-functional theory under unstrained and strained condition. To incorporate the effect of strong electron correlation in LaNiO3,
Autor:
Debolina Misra, Tarun Kumar Kundu
Publikováno v:
The European Physical Journal B. 90
A density functional theory + Hubbard U (DFT+U) method is implemented to investigate the catalytic activity of lanthanum nickelate (LaNiO3) for oxygen reduction reaction. Comparison of the surface energies of different LaNiO3 surfaces shows that {001
Autor:
Debolina Misra
Publikováno v:
Phase Transitions. 87:398-407
The ground states of rare-earth nickelates (RNiO3) are antiferromagnetic insulators except LaNiO3, which is a strongly correlated metal. Rare-earth nickelates (R ≠ La) undergo a sharp transition from a high-temperature paramagnetic metal to a low-t