CO2electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational study

2017 ◽  
Vol 19 (34) ◽  
pp. 23113-23121 ◽  
Author(s):  
Zhongxu Wang ◽  
Jingxiang Zhao ◽  
Qinghai Cai
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Metal Atom ◽  
Computational Study ◽  
Transition Metal Atom ◽  
High Catalytic Activity ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

Single transition metal atoms supported by porpyrin-like graphene exhibit high catalytic activity for the electroreduction of CO2.

Electronic properties of quasi two-dimensional transition metals chalcogenides with low-dimensional magnetism

Doklady BGUIR ◽  
2020 ◽  
Vol 18 (7) ◽  
pp. 87-95
Author(s):  
M. S. Baranava ◽  
P. A. Praskurava
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Exchange Interaction ◽  
Electronic Properties ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Two Dimensional ◽  
Transition Metal Atoms ◽  
Ground Magnetic ◽  
Low Dimensional

The search for fundamental physical laws which lead to stable high-temperature ferromagnetism is an urgent task. In addition to the already synthesized two-dimensional materials, there remains a wide list of possible structures, the stability of which is predicted theoretically. The article suggests the results of studying the electronic properties of MAX3 (M = Cr, Fe, A = Ge, Si, X = S, Se, Te) transition metals based compounds with nanostructured magnetism. The research was carried out using quantum mechanical simulation in specialized VASP software and calculations within the Heisenberg model. The ground magnetic states of twodimensional MAX3 and the corresponding energy band structures are determined. We found that among the systems under study, CrGeTe3 is a semiconductor nanosized ferromagnet. In addition, one is a semiconductor with a bandgap of 0.35 eV. Other materials are antiferromagnetic. The magnetic moment in MAX3 is localized on the transition metal atoms: in particular, the main one on the d-orbital of the transition metal atom (and only a small part on the p-orbital of the chalcogen). For CrGeTe3, the exchange interaction integral is calculated. The mechanisms of the formation of magnetic order was established. According to the obtained exchange interaction integrals, a strong ferromagnetic order is formed in the semiconductor plane. The distribution of the projection density of electronic states indicates hybridization between the d-orbital of the transition metal atom and the p-orbital of the chalcogen. The study revealed that the exchange interaction by the mechanism of superexchange is more probabilistic.

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

scholarly journals Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations

2012 ◽  
Vol 116 (50) ◽  
pp. 26313-26321 ◽  
Author(s):  
Junjie He ◽  
Shuang Ying Ma ◽  
Pan Zhou ◽  
C. X. Zhang ◽  
Chaoyu He ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Single Transition

Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

2018 ◽  
Vol 20 (32) ◽  
pp. 21095-21104 ◽  
Author(s):  
Yashpal Singh ◽  
Seoin Back ◽  
Yousung Jung
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction ◽  
Surface Activation ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Computational Exploration ◽  
Single Transition ◽  
Potential Oxygen

Surface activation of 2D borophane for oxygen reduction and evolution reactions is demonstrated with the help of substitutional transition metal doping.

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