Rational Design of β-NiOOH Nanosheet-Sheathed CNTs as a Highly Efficient Electrocatalyst for Practical Li–S Batteries

2021 ◽  
Author(s):  
Zilong Wang ◽  
Jianhao Lu ◽  
Songze Li ◽  
Yang Guo ◽  
Fang Lian ◽  
...  
Keyword(s):  
Rational Design ◽  
Highly Efficient

Rational Design of Reversible Redox Shuttle for Highly Efficient Light-Driven Microswimmer

ACS Nano ◽  
2020 ◽  
Vol 14 (3) ◽  
pp. 3272-3280 ◽  
Author(s):  
Jizhuang Wang ◽  
Ze Xiong ◽  
Ming Liu ◽  
Xiao-meng Li ◽  
Jing Zheng ◽  
...  
Keyword(s):  
Rational Design ◽  
Highly Efficient ◽  
Reversible Redox ◽  
Redox Shuttle

Rational design of ionic V-MOF with confined Mo species for highly efficient oxidative desulfurization

2021 ◽  
pp. 120594
Author(s):  
Shuo Wang ◽  
Xu Zhang ◽  
Xue Chang ◽  
Meng-Ya Zong ◽  
Cun-Zheng Fan ◽  
...  
Keyword(s):  
Rational Design ◽  
Oxidative Desulfurization ◽  
Highly Efficient

Rational Design of Chelated Aluminum Complexes toward Highly Efficient and Thermally Stable Electron-Transporting Materials

2014 ◽  
Vol 26 (12) ◽  
pp. 3693-3700 ◽  
Author(s):  
Na Lin ◽  
Juan Qiao ◽  
Lian Duan ◽  
Jie Xue ◽  
Liduo Wang
Keyword(s):  
Rational Design ◽  
Thermally Stable ◽  
Highly Efficient ◽  
Aluminum Complexes

scholarly journals Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts

2020 ◽  
Vol 6 (11) ◽  
pp. eaaz0510 ◽  
Author(s):  
Yonggang Yao ◽  
Zhenyu Liu ◽  
Pengfei Xie ◽  
Zhennan Huang ◽  
Tangyuan Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Calculations ◽  
Great Promise ◽  
Alloy Formation ◽  
Functional Theory ◽  
Excellent Thermal Stability ◽  
Design And Synthesis ◽  
Highly Efficient ◽  
Computational Strategy

Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH3 decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.

Rational design of Cu–Co thiospinel ternary sheet arrays for highly efficient electrocatalytic water splitting

2020 ◽  
Vol 8 (4) ◽  
pp. 1799-1807 ◽  
Author(s):  
Nan Zang ◽  
Zexing Wu ◽  
Jie Wang ◽  
Wei Jin
Keyword(s):  
Water Splitting ◽  
Rational Design ◽  
Carbon Felt ◽  
Unique Structure ◽  
Highly Efficient ◽  
Overall Water Splitting

CuCo2S4 ternary sheet arrays are successfully synthesized on the micro-fibre of carbon felt, which exhibits excellent OER, HER and overall water splitting performance benefiting from the unique structure.

Rational design of anthracene-based deep-blue emissive materials for highly efficient deep-blue organic light-emitting diodes with CIEy ≤ 0.05

2021 ◽  
Vol 184 ◽  
pp. 108874
Author(s):  
Ruttapol Malatong ◽  
Chokchai Kaiyasuan ◽  
Phattananawee Nalaoh ◽  
Siriporn Jungsuttiwong ◽  
Taweesak Sudyoadsuk ◽  
...  
Keyword(s):  
Rational Design ◽  
Light Emitting Diodes ◽  
Organic Light Emitting Diodes ◽  
Light Emitting ◽  
Highly Efficient ◽  
Deep Blue ◽  
Organic Light
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