Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction

2021 ◽  
pp. 6111-6118
Author(s):  
Xuhao Wan ◽  
Zhaofu Zhang ◽  
Huan Niu ◽  
Yiheng Yin ◽  
Chunguang Kuai ◽  
...  
Keyword(s):  
Machine Learning ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Co2 Reduction ◽  
Metal Phthalocyanine ◽  
Metal Site ◽  
Dual Metal

Synergistic effect of an atomically dual-metal doped catalyst for highly efficient oxygen evolution

2018 ◽  
Vol 6 (16) ◽  
pp. 6840-6846 ◽  
Author(s):  
Daobin Liu ◽  
Shiqing Ding ◽  
Chuanqiang Wu ◽  
Wei Gan ◽  
Changda Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Synergistic Effect ◽  
Carbon Nitride ◽  
Highly Efficient ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Dual Metal ◽  
Metal Doped

Isolated dual transition metal atoms (Ni and Fe) were uniformly embedded into graphitic carbon nitrideviaa metal–Nxbond, resulting in highly efficient catalytic activity due to the electronic structure reconfiguration.

The effect of partial exchange of sulphonated macroporous styrene-divinylbenzene copolymers for different ions on their catalytic activity

1981 ◽  
Vol 46 (10) ◽  
pp. 2354-2363 ◽  
Author(s):  
Svatomír Kmošták ◽  
Karel Setínek
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Metal Ions ◽  
Gas Phase ◽  
Transition Metal Ions ◽  
Exchange Capacity ◽  
Total Exchange Capacity ◽  
Styrene Divinylbenzene ◽  
Na Ions ◽  
Type Of Transition

The catalytic activity of sulphonated macroporous styrene-divinylbenzene copolymers, the exchange capacity of which was neutralized from 30, 50 and 80% by Fe(III) ions and from 30% by Na ions and that of Wofatit Y-37 ion exchanger neutralized from 10% of its total exchange capacity by several transition metal ions and by sodium has been studied in isomerisation of cyclohexene and dehydration of 1-propanol in the gas phase at 130 °C. It was demonstrated that in both reactions transition metal ions exhibit additional effect to the expected neutralization of the polymer acid groups. In the case of cyclohexene isomerization, this effect depends on the degree of crosslinking of polymer mass of the catalyst. Such dependence has not been, however, observed in dehydration of 1-propanol. The type of transition metal ions did not exhibit any significant effect on the catalytic activity of the polymer catalysts studied.

Lateral-size control of exfoliated transition-metal–oxide 2D materials by machine learning on small data

Nanoscale ◽  
2021 ◽  
Vol 13 (6) ◽  
pp. 3853-3859
Author(s):  
Ryosuke Mizuguchi ◽  
Yasuhiko Igarashi ◽  
Hiroaki Imai ◽  
Yuya Oaki
Keyword(s):  
Machine Learning ◽  
Transition Metal ◽  
Metal Oxide ◽  
2D Materials ◽  
Size Control ◽  
Transition Metal Oxide ◽  
Small Data ◽  
Lateral Size

Lateral sizes of the exfoliated transition-metal–oxide nanosheets were predicted and controlled by the assistance of machine learning. 

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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