Rational Prediction of Single Metal Atom Supported on Two-Dimensional Metal Diborides for Electrocatalytic N2 Reduction Reaction with Integrated Descriptor

2020 ◽  
Vol 11 (13) ◽  
pp. 5241-5247 ◽  
Author(s):  
Lei Ge ◽  
Weiwei Xu ◽  
Chongyang Chen ◽  
Chao Tang ◽  
Lai Xu ◽  
...  
Keyword(s):  
Metal Atom ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Metal Diborides

Two-dimensional transition metal diborides: promising Dirac electrocatalysts with large reaction regions toward efficient N2 fixation

2019 ◽  
Vol 7 (45) ◽  
pp. 25887-25893 ◽  
Author(s):  
Xuemin Hu ◽  
Shiying Guo ◽  
Shengli Zhang ◽  
Xiangyu Guo ◽  
Yafei Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
N2 Fixation ◽  
High Efficiency ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Dirac Materials ◽  
Metal Diborides ◽  
Transition Metal Diborides

2D Dirac materials, NbB2 monolayers, are a promising nitrogen reduction reaction electrocatalyst with high efficiency and selectivity.

Theoretical analysis of oxygen reduction reaction activity on single metal (Ni, Pd, Pt, Cu, Ag, Au) atom supported on defective two-dimensional boron nitride materials

2019 ◽  
Vol 21 (34) ◽  
pp. 18589-18594 ◽  
Author(s):  
Chaofang Deng ◽  
Rongxing He ◽  
Wei Shen ◽  
Ming Li
Keyword(s):  
Boron Nitride ◽  
Theoretical Analysis ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Metal Atom ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Oxygen Reduction Reaction Activity ◽  
Nitride Material

Single metal atom supported by a defective two-dimensional boron nitride material is a promising ORR catalyst.

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.

Boosting electrochemical nitrogen reduction reaction performance of two-dimensional Mo porphyrin monolayers via turning the coordination environment

2021 ◽  
Vol 23 (7) ◽  
pp. 4178-4186
Author(s):  
Shiqiang Liu ◽  
Zhiwen Cheng ◽  
Yawei Liu ◽  
Xiaoping Gao ◽  
Yujia Tan ◽  
...  
Keyword(s):  
Energy Conversion ◽  
Reduction Reaction ◽  
Metal Catalysts ◽  
Two Dimensional ◽  
Coordination Environment ◽  
Nitrogen Reduction ◽  
Reaction Performance ◽  
Conversion Efficiencies

Designing atomically dispersed metal catalysts for the nitrogen reduction reaction (NRR) is an effective approach to achieve better energy conversion efficiencies.

Elongated Heterometal Double-Sites Promote Nitrogen Reduction on Two-Dimensional MM’B7 Monolayers

2021 ◽  
Author(s):  
Changyan Zhu ◽  
Chaoxia Wen ◽  
Cong Wang ◽  
Min Zhang ◽  
Yun Geng ◽  
...  
Keyword(s):  
Reduction Reaction ◽  
Two Dimensional ◽  
Long Distance ◽  
Nitrogen Reduction ◽  
Crucial Step

The efficient activation of the adsorbed N2 is the initial and crucial step in the electrochemical nitrogen reduction reaction (NRR) but remains a long-standing challenge. Attaching long-distance heterometal M and...

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.

Engineering Mn Atomic Sites in Multi-Dimensional Nitrogen-Doped Carbon for Highly Efficient Oxygen Reduction Reaction

2022 ◽  
Author(s):  
Huixin Ma ◽  
Daijie Deng ◽  
Honghui Zhang ◽  
Feng Chen ◽  
Junchao Qian ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
One Dimensional ◽  
Nitrogen Doped ◽  
Half Wave ◽  
Nitrogen Doped Carbon

Nitrogen-coordinated single-atom manganese in multi-dimensional nitrogen-doped carbon electrocatalysts (Mn-NC) was successful constructed by combing two-dimensional nanosheets and one-dimensional nanofibers. The Mn-NC exhibited excellent oxygen reduction reaction catalytic activity with half-wave...

Mechanism of Electrochemical Oxygen Reduction Reaction at Two-Dimensional Pt-doped MoSe2 Material: An Efficient Electrocatalyst

2021 ◽  
Author(s):  
Shrish Nath Upadhyay ◽  
Srimanta Pakhira
Keyword(s):  
Fuel Cells ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Clean Energy ◽  
Reduction Reaction ◽  
Electrochemical Reactions ◽  
Two Dimensional ◽  
O2 Reduction ◽  
Energy Conversion Systems ◽  
Electrochemical Oxygen

The O2 reduction reaction (ORR) is one promising reaction in clean energy conversion systems such as fuel cells, metal-air batteries, electrochemical reactions, etc. Pt shows excellent electrocatalytic activities for ORR,...

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