Recognition of the Enzymatically Active and Inhibitive Oxygenous Groups on WO3–x Quantum Dots by Chemical Deactivation and Density Functional Theory Calculations

2020 ◽  
Vol 3 (3) ◽  
pp. 1459-1468 ◽  
Author(s):  
Zengxu Liu ◽  
Shida Gong ◽  
Yao Wang ◽  
Tao Chen ◽  
Yusheng Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Efficient electrocatalytic N2 reduction on CoO quantum dots

2019 ◽  
Vol 7 (9) ◽  
pp. 4389-4394 ◽  
Author(s):  
Ke Chu ◽  
Ya-ping Liu ◽  
Yu-biao Li ◽  
Hu Zhang ◽  
Ye Tian
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Faradaic Efficiency

Density functional theory calculations revealed that CoO possessed poor HER activity but favorable NRR activity. CoO quantum dots (2–5 nm) supported on graphene exhibited a high NH3 yield of 21.5 μg h−1 mg−1 and a faradaic efficiency of 8.3% at −0.6 V vs. RHE under ambient conditions, superior to most of the reported NRR catalysts.

scholarly journals Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Wastewater Treatment ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Chemically Modified

The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations.

Density functional theory calculations of the radial breathing mode in graphene quantum dots

2019 ◽  
Vol 13 (04) ◽  
pp. 1
Author(s):  
Miguel Ojeda Martínez ◽  
Arturo Nascir Pérez Martínez ◽  
Víctor Manuel Rentería Tapia ◽  
Jose Luis Cuevas Figueroa ◽  
Duncan John Mowbray ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Density Functional Theory Calculations ◽  
Radial Breathing Mode ◽  
Functional Theory ◽  
Breathing Mode

scholarly journals Size Effect of Graphene Quantum Dots on Photoluminescence

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3922
Author(s):  
Ziyi Liu ◽  
Fei Li ◽  
Yi Luo ◽  
Ming Li ◽  
Guanghui Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Hydrothermal Process ◽  
Graphene Quantum Dots ◽  
Density Functional Theory Calculations ◽  
Emission Peak ◽  
One Pot ◽  
Functional Theory ◽  
Molecular Weights

High-photoluminescence (PL) graphene quantum dots (GQDs) were synthesized by a simple one-pot hydrothermal process, then separated by dialysis bags of different molecular weights. Four separated GQDs of varying sizes were obtained and displayed different PL intensities. With the decreasing size of separated GQDs, the intensity of the emission peak becomes much stronger. Finally, the GQDs of the smallest size revealed the most energetic PL intensity in four separated GQDs. The PL energy of all the separated GQDs shifted slightly, supported by density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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