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 Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

scholarly journals Graphdiyne based metal atomic catalysts for synthesizing ammonia

2020 ◽  
Author(s):  
Huidi Yu ◽  
Yurui Xue ◽  
Lan Hui ◽  
Chao Zhang ◽  
Yan Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Reaction Pathway ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
Nitrogen Reduction ◽  
Strongly Coupled ◽  
Neutral Media

Abstract Exploring new catalysts for nitrogen reduction at ambient pressures and temperatures with ultrahigh ammonia (NH3) yield and selectivity is still a giant challenge. In this work, atomic catalysts with separated Pd atoms on graphdiyne (Pd-GDY) have been synthesized and show fascinating electrocatalytic properties for nitrogen reduction. Outstandingly, the catalyst shows the highest average NH3 yield of 4.45 ± 0.30 mgNH3 mgPd−1 h−1, almost tens of orders larger than previously reported ones, and 100% reaction selectivity in neutral media. And Pd-GDY exhibits almost no decreases in the NH3 yield and Faradaic efficiency. Density functional theory calculations show that the reaction pathway prefers to perform at the (Pd, C1, C2) active area due to the strongly coupled (Pd, C1, C2) which elevates the selectivity via enhanced electron-transfer. By adjusting the p-d coupling accurately, the reduction of self-activated nitrogen is promoted by anchoring atom selection, and the side effects are minimized.

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.

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