Activation of transition metal (Fe, Co and Ni)‐oxide nanoclusters by nitrogen defects in carbon nanotube for selective CO 2 reduction reaction

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06617f ◽

2021 ◽

Vol 23 (14) ◽

pp. 8784-8791

Author(s):

Qingling Meng ◽

Ling Zhang ◽

Jinge Wu ◽

Shuwei Zhai ◽

Xiamin Hao ◽

...

Keyword(s):

Nitrogen Fixation ◽

Transition Metal ◽

First Principles ◽

Reduction Reaction ◽

Single Atom ◽

Two Dimensional ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Catalytically Active ◽

Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

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A systematic computational investigations of water splitting and N2 reduction reaction performances of monolayer MBenes

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06405j ◽

2021 ◽

Author(s):

Yuwen Cheng ◽

Jisheng Mo ◽

Yongtao Li ◽

Yan Song ◽

Yumin Zhang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Water Splitting ◽

Density Functional ◽

Reduction Reaction ◽

Functional Theory ◽

Energy Conversion And Storage ◽

Metal Borides ◽

Potential Applications ◽

And Storage

Recently, transition metal borides (MBenes, analogous to MXenes) have been attracted interest due to their potential applications in energy conversion and storage. In this work, we performed density functional theory...

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Opportunities and Challenges in Precise Synthesis of Transition Metal Single‐Atom Supported by 2D Materials as Catalysts toward Oxygen Reduction Reaction

Advanced Functional Materials ◽

10.1002/adfm.202103558 ◽

2021 ◽

pp. 2103558

Author(s):

Wen‐Jun Niu ◽

Jin‐Zhong He ◽

Bing‐Ni Gu ◽

Mao‐Cheng Liu ◽

Yu‐Lun Chueh

Keyword(s):

Transition Metal ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

2D Materials ◽

Reduction Reaction ◽

Single Atom

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Mechanistic understanding of CO2 Reduction Reaction Towards C1 products by molecular transition metal porphyrin catalysts

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.12.162 ◽

2021 ◽

Author(s):

Ling Guo ◽

Sibei Guo

Keyword(s):

Transition Metal ◽

Co2 Reduction ◽

Reduction Reaction ◽

Metal Porphyrin ◽

Molecular Transition ◽

Mechanistic Understanding ◽

Co2 Reduction Reaction

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CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06024f ◽

2017 ◽

Vol 19 (43) ◽

pp. 29068-29076 ◽

Cited By ~ 4

Author(s):

Yu-Te Chan ◽

Ming-Kang Tsai

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Co2 Reduction ◽

Functional Theory ◽

Square Planar ◽

Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

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