scholarly journals Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study

2017 ◽  
Vol 121 (25) ◽  
pp. 13593-13598 ◽  
Author(s):  
Mohnish Pandey ◽  
Kristian S. Thygesen
Keyword(s):  
Hydrogen Evolution ◽  
Two Dimensional ◽  
Computational Screening ◽  
Screening Study

Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach

2015 ◽  
Vol 6 (9) ◽  
pp. 1577-1585 ◽  
Author(s):  
Mohnish Pandey ◽  
Aleksandra Vojvodic ◽  
Kristian S. Thygesen ◽  
Karsten W. Jacobsen
Keyword(s):  
Hydrogen Evolution ◽  
Two Dimensional ◽  
Computational Screening ◽  
Screening Approach ◽  
Metal Dichalcogenides

scholarly journals Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Zhoulan Zeng ◽  
Xingzhu Chen ◽  
Kaiyi Weng ◽  
Yang Wu ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Computational Screening ◽  
Double Transition ◽  
Catalytic Sites ◽  
Screening Study ◽  
The Stability

AbstractTwo-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔGH) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.

Two-Dimensional Carbonitride MXenes as an Efficient Electrocatalyst for Hydrogen Evolution

2021 ◽  
Author(s):  
Bo Wei ◽  
Zhongheng Fu ◽  
Dominik Legut ◽  
Timothy C. Germann ◽  
Qianfan Zhang ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Two Dimensional

Emerging two-dimensional nanomaterials for electrochemical hydrogen evolution

2017 ◽  
Vol 5 (18) ◽  
pp. 8187-8208 ◽  
Author(s):  
Yunxu Chen ◽  
Kena Yang ◽  
Bei Jiang ◽  
Jiaxu Li ◽  
Mengqi Zeng ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Catalytic Performance ◽  
Two Dimensional

Various strategies for improving the catalytic performance of two dimensional nanomaterials for HER.

In-Plane Heterojunctions Enable Multiphasic Two-Dimensional (2D) MoS2 Nanosheets As Efficient Photocatalysts for Hydrogen Evolution from Water Reduction

ACS Catalysis ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 6723-6729 ◽  
Author(s):  
Rui Peng ◽  
Liangbo Liang ◽  
Zachary D. Hood ◽  
Abdelaziz Boulesbaa ◽  
Alexander Puretzky ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Two Dimensional ◽  
Mos2 Nanosheets ◽  
Water Reduction
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