Adsorption and migration of alkali metals (Li, Na, and K) on pristine and defective graphene surfaces
In this paper, a computational study of Li, Na, and K adsorption and migration on pristine
and defective graphene surfaces is conducted to gain insight into the metal storage and …
and defective graphene surfaces is conducted to gain insight into the metal storage and …
Molecular dynamics modeling in catalyst layer development for PEM fuel cell
Catalyst layers (CLs) are a key component of proton exchange membrane (PEM) fuel cells,
where electrochemical reactions occur. The future development of catalysts, catalyst …
where electrochemical reactions occur. The future development of catalysts, catalyst …
A-site Excessive (La0.8Sr0.2)1+xMnO3 Perovskite Oxides for Bifunctional Oxygen Catalyst in Alkaline Media
Nominal A-site excessive (La0. 8Sr0. 2) 1+ x MnO3 (x= 0, 0.05, and 0.1)(denoted as LSM,
LS1. 05M, and LS1. 1M) perovskite oxides have been synthesized by the polymer-assisted …
LS1. 05M, and LS1. 1M) perovskite oxides have been synthesized by the polymer-assisted …
Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides
Entropic stabilized ABO3 perovskite oxides promise many applications, including the two-
step solar thermochemical hydrogen (STCH) production. Using binary and quaternary A-site …
step solar thermochemical hydrogen (STCH) production. Using binary and quaternary A-site …
Thermodynamics and electronic properties of heterometallic multinuclear actinide-containing metal–organic frameworks with “Structural Memory”
OA Ejegbavwo, CR Martin, OA Olorunfemi… - Journal of the …, 2019 - ACS Publications
Thermodynamic studies of actinide-containing metal–organic frameworks (An-MOFs),
reported herein for the first time, are a step toward addressing challenges related to effective …
reported herein for the first time, are a step toward addressing challenges related to effective …
Diffusion in energy materials: Governing dynamics from atomistic modelling
D Parfitt, A Kordatos, PP Filippatos… - Applied Physics …, 2017 - pubs.aip.org
Understanding diffusion in energy materials is critical to optimising the performance of solid
oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as …
oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as …
Bulk Rashba effect in multiferroics: A theoretical prediction for
We put forward the concept of a bulk Rashba effect emerging in a multiferroic material, such
as an antiferromagnetic system with a polar crystal structure. According to symmetry …
as an antiferromagnetic system with a polar crystal structure. According to symmetry …
Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite …
MM Saad H.-E, BO Alsobhi - ACS omega, 2022 - ACS Publications
Both rare-earth SmMnO3 and EuMnO3 compounds that belong to transition-metal-based
manganite perovskites REMnO3 have been studied deeply in this paper. The structural …
manganite perovskites REMnO3 have been studied deeply in this paper. The structural …
Light Harvesting from Oxygen Vacancies and A- and B-Site Dopants in CaSnO3 Perovskite through Efficient Photon Utilization and Local Site Engineering
Significant research has been carried out in ABO3 perovskites during last decades in
tailoring their luminescence properties for advanced optoelectronics. However, research …
tailoring their luminescence properties for advanced optoelectronics. However, research …
Oxygen-Deficient P2-Na0.7Mn0.75Ni0.25O2−x Cathode by a Reductive NH4HF2 Treatment for Highly Reversible Na-Ion Storage
Oxygen-deficient P2-Na0. 7Mn0. 75Ni0. 25O2-x (OD-NMNO) for sodium-ion batteries is
prepared by a modified high-temperature solid-state reaction using NH4HF2 to induce …
prepared by a modified high-temperature solid-state reaction using NH4HF2 to induce …