Results 141 to 150 of about 134,957 (331)

Two-electron bond-orbital model, 2 [PDF]

The two-electron bond-orbital model of tetrahedrally-coordinated solids is generalized and its application extended. All intrabond matrix elements entering the formalism are explicitly retained, including the direct overlap S between the anion and cation
Huang, C., Moriarty, J. A., Sher, A.
core   +1 more source

Self‐Trapped Hole Migration and Defect‐Mediated Thermal Quenching of Luminescence in α‐ and β‐Ga2O3

Advanced Functional Materials, EarlyView.
Temperature‐dependent photoluminescence and first‐principles calculations reveal self‐trapped hole migration as the microscopic origin of thermal quenching in α‐ and β‐Ga2O3. The low migration barrier in α‐Ga2O3 enables defect trapping and enhances blue luminescence, while the higher barrier in β‐Ga2O3 preserves ultraviolet emission at elevated ...
Nima Hajizadeh, Ymir K. Frodason, Clemens Petersen, Benjamin M. Janzen, Luca Sung‐Min Choi, Nils Bernhardt, Felix Nippert, Zbigniew Galazka, Joel B. Varley, Holger von Wenckstern, Lasse Vines, Markus R. Wagner   +11 more
wiley   +1 more source

Resonating valence-bond theory of superconductivity for dopant carriers: Application to the cobaltates [PDF]

, 2006
Álvaro Antônio Bandeira Ferraz, Evgueny Kochetov, Marcin Mierzejewski   +2 more
openalex   +1 more source

Electrochemical Formation of BiVO4/BiPO4 Photoanodes for Enhanced Selectivity toward H2O2 Generation

Advanced Functional Materials, EarlyView.
In acidic KPi, V dissolves from the BiVO4 lattice, while adsorbed phosphate reacts with the electrode under an external bias, forming a BiPO4 surface layer. This BiPO4 layer exhibits stronger bicarbonate adsorption, redirecting the water oxidation pathway toward two‐electron H2O2 production.
Kaijian Zhu, Xinyi Zhang, Lan Wen, Hongjiang Chen, Yudhistira Tirtayasri Amrillah, Vivi Fauzia, Hongzhen Dong, Shaoqiang Su, Wenjun Luo, Ferry Anggoro Ardy Nugroho, Patrick H.‐L. Sit, Yun Hau Ng, Fatwa F. Abdi   +12 more
wiley   +1 more source

Introducing an additional concept in chemical bonding: How effectively can chemistry students comprehend charge-shift bonding?

Macedonian Journal of Chemistry and Chemical Engineering
The development of more modern and effective strategies for teaching chemical bonding theory is a key objective within the chemistry education community.
Filip Stašević, Slađana Đorđević, Slavko Radenković, Jelena Đurđević Nikolić   +3 more
doaj   +1 more source

High‐Yield Synthesis of Fe‐NC Electrocatalysts Using Mg2+ Templating and Schiff‐Base Porous Organic Polymers

Advanced Functional Materials, EarlyView.
Fe─NC porous oxygen reduction electrocatalysts are prepared employing a 2,4,6‐Triaminopyrimidine‐based porous organic polymer, a Mg2+ Lewis acid, and a low‐temperature cation exchange protocol. Using the polymer precursor achieves high pyrolysis yields and results in atomically dispersed FeNx sites. The resulting catalysts feature hierarchical porosity
Eliot Petitdemange, Jinjie Zhu, Angus Pedersen, Joseph Parker, S. Esmael Balaghi, Shaohua Li, Silvia Favero, José Ignacio Martínez, Sarah Haigh, Maria‐Magdalena Titirici, Anna Fischer, Jesús Barrio   +11 more
wiley   +1 more source

CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS

Química Nova
The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic parameters (
Douglas L. Bernardo, Karina A. Barros, Renato C. Silva, Antonio C. Pavão   +3 more
doaj   +1 more source

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source

Tuning the Electronic Structure and Spin State of Fe─N─C Catalysts Using an Axial Oxygen Ligand and Fe Clusters for High‐Efficiency Rechargeable Zinc–Air Batteries

Advanced Functional Materials, EarlyView.
A FeN4─O/Clu@NC‐0.1Ac catalyst containing atomically‐dispersed FeN4─O sites (medium‐spin Fe2+) and Fe clusters delivered a half‐wave potential of 0.89 V for ORR and an overpotential of 330 mV at 10 mA cm−2 for OER in 0.1 m KOH. When the catalyst was used in a rechargeable Zn–air battery, a power density of 284.5 mW cm−2 was achieved with excellent ...
Yongfang Zhou, Yu Mao, Mengyao Chang, Ziyun Wang, Wenke Xie, Cuizhu Ye, Shanghai Wei, Lars Thomsen, Geoffrey I. N. Waterhouse   +8 more
wiley   +1 more source

ELECTRONIC STRUCTURE AND CHEMICAL BONDING IN SUPERHARD cp-BC2N

Вестник Кемеровского государственного университета, 2015
Band spectrum, full and deformational electronic densities, atomic charges of superhard compound BC2N in a chalcopyrite structure have been calculated in terms of first principles density functional theory.
Yu. M. Basalaev, A. S. Poplavnoi
doaj