Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

By first-principles computations, we investigated the electrocatalysis of transition metal atom-anchored C2N monolayers (TMx@C2N, x = 1 or 2) for N2 fixation and proposed that Mo2@C2N is a promising electrocatalyst for the reduction of N2 to NH3.

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Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study

Chinese Physics B ◽

10.1088/1674-1056/26/5/056301 ◽

2017 ◽

Vol 26 (5) ◽

pp. 056301 ◽

Cited By ~ 3

Author(s):

Muhammad Rafique ◽

Yong Shuai ◽

He-ping Tan ◽

Muhammad Hassan

Keyword(s):

Transition Metal ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom ◽

First Principles Study

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Adsorption of 3d transition-metal atom on InSe monolayer: A first-principles study

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.067 ◽

2018 ◽

Vol 150 ◽

pp. 33-41 ◽

Cited By ~ 12

Author(s):

Weiwei Ju ◽

Tongwei Li ◽

Qingxiao Zhou ◽

Haisheng Li ◽

Xiaohong Li ◽

...

Keyword(s):

Transition Metal ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom ◽

First Principles Study

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Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

Journal of Materials Chemistry A ◽

10.1039/d1ta07286b ◽

2021 ◽

Author(s):

Liu Guo ◽

Rui Li ◽

Jiawei Jiang ◽

Ji-Jun Zou ◽

Wenbo Mi

Keyword(s):

Transition Metal ◽

Oxygen Evolution ◽

Active Center ◽

Metal Atom ◽

First Principles ◽

Oxygen Evolution Reaction ◽

Single Atom ◽

Transition Metal Atom ◽

First Principles Study ◽

Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

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Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-0910-3 ◽

2011 ◽

Vol 129 (3-5) ◽

pp. 625-630 ◽

Cited By ~ 76

Author(s):

A. V. Krasheninnikov ◽

R. M. Nieminen

Keyword(s):

Transition Metal ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom ◽

Attractive Interaction ◽

First Principles Study

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First-principles studies on 3d transition metal atom adsorbed twin graphene

Applied Surface Science ◽

10.1016/j.apsusc.2018.02.075 ◽

2018 ◽

Vol 441 ◽

pp. 647-653 ◽

Cited By ~ 9

Author(s):

Lele Li ◽

Hong Zhang ◽

Xinlu Cheng ◽

Yoshiyuki Miyamoto

Keyword(s):

Transition Metal ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom

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Transition metal atom embedded graphene for capturing CO: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.10.034 ◽

2014 ◽

Vol 39 (35) ◽

pp. 20190-20196 ◽

Cited By ~ 41

Author(s):

Lei Wang ◽

Qiquan Luo ◽

Wenhua Zhang ◽

Jinlong Yang

Keyword(s):

Transition Metal ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom ◽

First Principles Study

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Transition metal anchored C2N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions

Journal of Materials Chemistry A ◽

10.1039/c8ta03302a ◽

2018 ◽

Vol 6 (24) ◽

pp. 11446-11452 ◽

Cited By ~ 79

Author(s):

Xu Zhang ◽

An Chen ◽

Zihe Zhang ◽

Menggai Jiao ◽

Zhen Zhou

Keyword(s):

Transition Metal ◽

Oxygen Evolution ◽

Metal Atom ◽

First Principles ◽

Transition Metal Atom ◽

Bifunctional Electrocatalysts

By means of first-principles computations, we screened a series of transition metal atom anchored C2N monolayers (TMx@C2N) as bifunctional electrocatalysts for both HER and OER.

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