Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction

2020 ◽  
Vol 8 (8) ◽  
pp. 4533-4543 ◽  
Author(s):  
Hongyan Li ◽  
Zhifeng Zhao ◽  
Qinghai Cai ◽  
Lichang Yin ◽  
Jingxiang Zhao
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Functional Theory ◽  
Doped Graphene ◽  
Density Functional Theory Computations ◽  
Dual Atom

By means of comprehensive density functional theory computations, the FeRh dimer embedded in N-doped graphene was screened as a quite promising electrocatalyst with dual-atom centered sites for ammonia synthesis from N2 fixation.

Electronic effects of transition metal dopants on Fe(100) and Fe5C2(100) surfaces for CO activation

2020 ◽  
Vol 10 (7) ◽  
pp. 2047-2056
Author(s):  
Huiyong Gong ◽  
Yurong He ◽  
Junqing Yin ◽  
Suyao Liu ◽  
Ming Qing ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Electronic Effects ◽  
Functional Theory ◽  
Co Dissociation ◽  
Co Activation ◽  
Spin Polarized ◽  
Density Functional Theory Computations ◽  
Metal Doped

Spin polarized density functional theory computations were performed to elucidate electronic effects based on first-row transition metal doped Fe(100) and Fe5C2(100) surfaces for CO dissociation.

Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers SnS2 and ZrS2

2016 ◽  
Vol 18 (36) ◽  
pp. 25151-25160 ◽  
Author(s):  
L. Ao ◽  
A. Pham ◽  
H. Y. Xiao ◽  
X. T. Zu ◽  
S. Li
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Long Range ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Zn Doping ◽  
The Density Functional Theory

We have systematically investigated the effects of transition-metal (TM) atom (Sc–Zn) doping in 2D d0 materials SnS2 and ZrS2via the density functional theory method.

4d transition-metal doped hematite for enhancing photoelectrochemical activity: theoretical prediction and experimental confirmation

RSC Advances ◽  
2015 ◽  
Vol 5 (25) ◽  
pp. 19353-19361 ◽  
Author(s):  
Haijun Pan ◽  
Xiangying Meng ◽  
Jiajia Cai ◽  
Song Li ◽  
Gaowu Qin
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Electronic Structures ◽  
Density Functional ◽  
Experimental Confirmation ◽  
Photoelectrochemical Activity ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Metal Doped

To explore the photoelectrochemical efficiency of hematite as a photoanode, we comprehensively investigate the electronic structures of hematite doped with 4d transition-metal X (X = Y, Zr, Mo, Tc, Rh, and Ru) based on the density-functional theory (DFT).

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

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

Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

2021 ◽  
Author(s):  
Rongrong Li ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Pivalic Acid ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

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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