Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping

2015 ◽  
Vol 5 (1) ◽  
pp. 246-253 ◽  
Author(s):  
Charlie Tsai ◽  
Karen Chan ◽  
Jens K. Nørskov ◽  
Frank Abild-Pedersen
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Rational Design ◽  
Transition Metal Doping ◽  
Functional Theory ◽  
Mos2 Catalysts ◽  
Metal Doped ◽  
Structure And Activity

Density functional theory is used to elucidate and understand the trends in hydrogen evolution activity of transition-metal doped MoS2 catalysts.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

scholarly journals Comprehensive Evaluation of Transition Metal Doped Ni3N to Construct High-Efficiency Hydrogen Evolution Catalyst

2021 ◽  
Author(s):  
Meng Wang ◽  
Zepeng Lv ◽  
Xuewei Lv ◽  
Qian Li ◽  
Jie Dang
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Rational Design ◽  
Dft Calculation ◽  
High Efficiency ◽  
Comprehensive Evaluation ◽  
Low Cost ◽  
Alkaline Electrolyte ◽  
Metal Doped

Abstract Density functional theory (DFT) calculation indicators (ΔG, densities of state, D-band and bader charge) are commonly used to predict and analyze the hydrogen evolution reaction (HER) activity of catalysts, and most studies discuss only one or few of these indicators’ impact on catalysis, but still no report has comprehensively evaluated the influence of all these indicators on catalytic performance. Herein, foreseen by comprehensive consideration first, we report transition metal doped Ni3N nanosheets combined on Ni foam for utra-efficient alkaline hydrogen evolution. For dual transition metals doped Ni3N, Co,V-Ni3N exhibits remarkable HER performance with a significantly low overpotential of only 10 mV in alkaline electrolyte and 41 mV in alkaline seawater electrolyte at 10 mA cm− 2; while for single transition metal doped Ni3N, V-Ni3N exhibits the best performance with an overpotential of 15 mV and a Tafel slope of 37 mV dec− 1. Our work highlights the importance of comprehensive evaluation of DFT calculation indexes, and opens up a new method for the rational design of efficient and low-cost catalysts.

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