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.

Design of superatomic systems: exploiting favourable conditions for the delocalisation of d-electron density in transition metal doped clusters

2020 ◽  
Vol 22 (33) ◽  
pp. 18585-18594
Author(s):  
J. T. A. Gilmour ◽  
N. Gaston
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electron Density ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Doped Clusters ◽  
Metal Doped

Some transition metal atoms are able to contribute all of their d-electrons into a global electronic structure, when the conditions are favourable for the closure of superatomic shells.

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.

scholarly journals First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 397 ◽  
Author(s):  
Han ◽  
Lv ◽  
Sun ◽  
Song
Keyword(s):  
Binding Energy ◽  
Transition Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Storage Performance ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Metal Doped ◽  
Hydrogen Storage Performance

The hydrogen adsorption characteristics and mechanism of transition metal-doped zeolite template carbon (ZTC) as a novel porous material are studied by theoretical calculations employing first-principle all-electron atomic orbital method based on density functional theory. The stability of transition metal atoms (Sc, Ti, and V) decorated on zeolite template carbon is investigated by calculating the absorption binding energy. The adsorption configurations of the doped metal atom and adsorbed hydrogen are obtained from the energy functional minimization of first-principles calculations. The underlying mechanism for improving hydrogen storage performance of ZTC by doping transition metal atoms are explored through analyzing charge/spin populations of metal atoms in combination with the calculated results of hydrogen adsorption quantity and binding energy. To improve the hydrogen storage capability, the Sc, Ti, and V are individually introduced into the ZTC model according to the triplex axisymmetry. The hydrogen storage properties of ZTC decorated with different metal atoms are characterized by the adsorption energy and structure of several hydrogen atoms. The more energetically stable complex system with higher binding energy and adsorbing distance of hydrogen than lithium-doped ZTC can be achieved by doping Sc, Ti, V atoms in ZTC, which is expected to fulfill the substantial safe hydrogen storage by increasing hydrogen capacity with multi-sites doping of transition metal atoms. The present investigation provides a theoretical basis and predictions for the following experimental research and design of porous materials for hydrogen storage.

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