Density functional theory study of transition metal doped chalcogenides

Density functional theory study of carbon monoxide adsorption on transition metal doped armchair graphene nanoribbon

Materials Today Proceedings ◽

10.1016/j.matpr.2021.11.078 ◽

2021 ◽

Author(s):

R. Deji ◽

Akarsh Verma ◽

Navjot Kaur ◽

B.C. Choudhary ◽

Ramesh K. Sharma

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Monoxide Adsorption ◽

Metal Doped ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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Density functional theory study of hydrogen sulfide adsorption onto transition metal-doped bilayer graphene using external electric fields

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114252 ◽

2020 ◽

Vol 124 ◽

pp. 114252 ◽

Cited By ~ 1

Author(s):

You Xie ◽

Song Cao ◽

Xiu Wu ◽

Bing-Yi Yu ◽

Li-Yong Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Sulfide ◽

Transition Metal ◽

Electric Fields ◽

Density Functional ◽

Bilayer Graphene ◽

Density Functional Theory Study ◽

Functional Theory ◽

External Electric Fields ◽

Metal Doped

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Transition metal-doped α-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study

Catalysis Communications ◽

10.1016/j.catcom.2020.106090 ◽

2020 ◽

Vol 144 ◽

pp. 106090 ◽

Cited By ~ 2

Author(s):

Peng Zhang ◽

Xuejian Xu ◽

Erhong Song ◽

Xiuli Hou ◽

Xuejing Yang ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Hydrogen Evolution ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Doped ◽

Potential Oxygen

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Density functional theory study of pristine and transition metal doped fullerene

10.1063/1.4980340 ◽

2017 ◽

Cited By ~ 7

Author(s):

Debolina Paul ◽

Jyotirmoy Deb ◽

Barnali Bhattacharya ◽

Utpal Sarkar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Doped

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Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study

Catalysis Communications ◽

10.1016/j.catcom.2020.106212 ◽

2021 ◽

Vol 149 ◽

pp. 106212

Author(s):

Xuejing Yang ◽

Xuejian Xu ◽

Xiuli Hou ◽

Peng Zhang ◽

Jianli Mi ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Co2 Reduction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electrochemical Catalyst ◽

Metal Doped

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Density functional theory study of the adsorption of acetone on the pure and transition metal doped (TiO2)38 clusters

Vacuum ◽

10.1016/j.vacuum.2015.05.003 ◽

2015 ◽

Vol 119 ◽

pp. 123-130 ◽

Cited By ~ 2

Author(s):

Qian Chen ◽

Wei Zhu ◽

Xiandeng Hou ◽

Kailai Xu

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Tio2 ◽

Metal Doped

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Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

Computational Materials Science ◽

10.1016/j.commatsci.2021.110613 ◽

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

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Exploring the anchoring effect and catalytic mechanism of 3d transition metal phthalocyanine for S8/LiPSs: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2021.149928 ◽

2021 ◽

Vol 558 ◽

pp. 149928

Author(s):

Bin Yu ◽

Qiu He ◽

Yan Zhao

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Catalytic Mechanism ◽

Density Functional Theory Study ◽

Metal Phthalocyanine ◽

Functional Theory ◽

Anchoring Effect

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Iodide Adsorption on Transition-Metal-Doped SiC Monolayers: A Density Functional Theory Based Bonding Analysis

Journal of Electronic Materials ◽

10.1007/s11664-021-08876-x ◽

2021 ◽

Author(s):

Abdul Majid ◽

Saff-e-Awal Akhtar ◽

Qurat-ul-Ain Sandhu ◽

Muhammad Isa Khan

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Bonding Analysis ◽

Metal Doped

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

Catalysis Science & Technology ◽

10.1039/d1cy00302j ◽

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).

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