Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

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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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 analysis of selective adsorption of AsH3 on transition metal-doped graphene

Journal of Molecular Modeling ◽

10.1007/s00894-019-3991-x ◽

2019 ◽

Vol 25 (5) ◽

Cited By ~ 1

Author(s):

Yuan Li ◽

Xin Sun ◽

Lingling Zhou ◽

Ping Ning ◽

Lihong Tang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Selective Adsorption ◽

Theory Analysis ◽

Functional Theory ◽

Doped Graphene ◽

Metal Doped

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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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Structural and magnetic properties of transition-metal doped scandium nitride (ScN): Spin density functional theory

Physica B Condensed Matter ◽

10.1016/j.physb.2019.06.043 ◽

2019 ◽

Vol 570 ◽

pp. 236-240 ◽

Cited By ~ 1

Author(s):

W. Sukkabot

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Transition Metal ◽

Spin Density ◽

Density Functional ◽

Functional Theory ◽

Scandium Nitride ◽

Structural And Magnetic Properties ◽

Metal Doped

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Magnetism in non-transition-metal doped CdS studied by density functional theory

Computational Materials Science ◽

10.1016/j.commatsci.2010.12.025 ◽

2011 ◽

Vol 50 (5) ◽

pp. 1661-1666 ◽

Cited By ~ 36

Author(s):

Ma Yandong ◽

Ying Dai ◽

Baibiao Huang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

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 calculations for the oxygen dissociation on nitrogen and transition metal doped graphenes

Chemical Physics Letters ◽

10.1016/j.cplett.2013.09.016 ◽

2013 ◽

Vol 586 ◽

pp. 104-107 ◽

Cited By ~ 11

Author(s):

Yongping Zheng ◽

Wei Xiao ◽

Maenghyo Cho ◽

Kyeongjae Cho

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Oxygen Dissociation ◽

Metal Doped

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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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