Computational Screening of 2D Ordered Double Transition-Metal Carbides (MXenes) as Electrocatalysts for Hydrogen Evolution Reaction

2020 ◽  
Vol 124 (19) ◽  
pp. 10584-10592 ◽  
Author(s):  
Di Jin ◽  
Luke R. Johnson ◽  
Abhinav S. Raman ◽  
Xing Ming ◽  
Yu Gao ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Computational Screening ◽  
Double Transition

scholarly journals Hydrogen Evolution Reaction at Transition Metal Carbides

1981 ◽  
Vol 49 (11) ◽  
pp. 689-694 ◽  
Author(s):  
Yasushi KANZAKI ◽  
Yoshitaka USHIZAKA ◽  
Motoo HOKARI ◽  
Fumitaka EBIHARA ◽  
Osamu MATSUMOTO
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Metal Carbides ◽  
Transition Metal Carbides

Transition metal carbides (WC, Mo2C, TaC, NbC) as potential electrocatalysts for the hydrogen evolution reaction (HER) at medium temperatures

2015 ◽  
Vol 40 (7) ◽  
pp. 2905-2911 ◽  
Author(s):  
Simon Meyer ◽  
Aleksey V. Nikiforov ◽  
Irina M. Petrushina ◽  
Klaus Köhler ◽  
Erik Christensen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Metal Carbides ◽  
Transition Metal Carbides

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.

Atom-precise incorporation of platinum into ultrafine transition metal carbides for efficient synergetic electrochemical hydrogen evolution

2020 ◽  
Vol 8 (9) ◽  
pp. 4911-4919 ◽  
Author(s):  
Xingxing Pan ◽  
Shuanglong Lu ◽  
Duo Zhang ◽  
Ye Zhang ◽  
Fang Duan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Carbon Nanofibers ◽  
Acidic Medium ◽  
Molecular Level ◽  
Engineering Method ◽  
Metal Carbides ◽  
Hybrid Catalyst ◽  
Transition Metal Carbides

A molecular level engineering method is proposed to fabricate ultrafine α-MoC1−x nanoparticles in situ formed on carbon nanofibers with atomic Pt doping. The hybrid catalyst exhibits superior HER electrocatalytic performance in acidic medium.

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