First-Principles Calculations on Thermoelectric Properties of Layered Transition Metal Phosphides MP2 (M = Ni, Pd, Pt)

2021 ◽  
Vol 50 (4) ◽  
pp. 2510-2520
Author(s):  
Heng-yu Yang ◽  
Guofeng Xie ◽  
Xue-Liang Zhu ◽  
Wu-Xing Zhou ◽  
Ning Xu
Keyword(s):  
Transition Metal ◽  
Thermoelectric Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Phosphides ◽  
Layered Transition Metal ◽  
Transition Metal Phosphides

First-principles investigation of the hydrogen evolution reaction of transition metal phosphides CrP, MnP, FeP, CoP, and NiP

2020 ◽  
Author(s):  
Ta-Wei Wang ◽  
Tan-Ling Wang ◽  
Wan-Jou Chou ◽  
Li-Fan Wu ◽  
Shi-Hsin Lin
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Phosphides ◽  
Transition Metal Phosphides

We comprehensively investigated the hydrogen evolution reaction (HER) activity of a series of transition metal phosphides MP (M = Cr, Mn, Fe, Co, and Ni) using first-principles calculations. The free...

Improved thermoelectric properties of WS2-WSe2 phononic crystals: insights from first-principles calculations

Nanoscale ◽  
2021 ◽  
Author(s):  
Dan Han ◽  
Xiaoheng Yang ◽  
Mu Du ◽  
Gongming Xin ◽  
Jingchao Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Physical Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phononic Crystals ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
First Principles Calculations

Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

scholarly journals Hydrogen evolution reaction activity related to the facet-dependent electrocatalytic performance of NiCoP from first principles

RSC Advances ◽  
2019 ◽  
Vol 9 (21) ◽  
pp. 11755-11761 ◽  
Author(s):  
Jie Mou ◽  
Yuyue Gao ◽  
Jingbo Wang ◽  
Jianyi Ma ◽  
Haisheng Ren
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Highly Active ◽  
Electrocatalytic Performance ◽  
Metal Phosphides ◽  
Transition Metal Phosphides

Transition metal phosphides (TMPs) have been proven to act as highly active catalysts for the hydrogen evolution reaction (HER).

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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