scholarly journals Oxygen evolution reaction at the Mo/W-doped bismuth vanadate surface: Assessing the dopant role by DFT calculations

2022 ◽  
Vol 517 ◽  
pp. 112036
Author(s):  
Arianna Massaro ◽  
Adriana Pecoraro ◽  
Simelys Hernández ◽  
Giovanni Talarico ◽  
Ana B. Muñoz-García ◽  
...  
2021 ◽  
Author(s):  
Yifan Xu ◽  
Zhenfeng Cheng ◽  
Jingyun Jiang ◽  
Jiang Du ◽  
Qun Xu

Two-dimensional bi-metallic NiFe nitrides (2D NiFe-N) are successfully synthesized in the designed ternary deep eutectic solvents under the guidance of DFT calculations. Taking advantage of unique properties of large-size, ultrathin...


2019 ◽  
Vol 12 (2) ◽  
pp. 739-746 ◽  
Author(s):  
Jing Zhou ◽  
Yu Wang ◽  
Xiaozhi Su ◽  
Songqi Gu ◽  
Renduo Liu ◽  
...  

Operando XAS combined with DFT calculations allows us to draw a phase diagram of the surface chemical state as a function of applied potential, showing hydroxyl filling process and potential-dependent deprotonation process.


RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4806-4811
Author(s):  
Jia Jia ◽  
Ziwu Liu ◽  
Fei Han ◽  
Guo-Jun Kang ◽  
Ling Liu ◽  
...  

Experiments and DFT calculations demonstrate that graphitic N is the active species which improves the OER activity of Fe catalyst.


Author(s):  
Zhe Zhang ◽  
Xiaodong Yan ◽  
Jiangyong Liu ◽  
Bing Liu ◽  
Zhi-Guo Gu

Density functional theory (DFT) calculations predict that Fe sites are the preferred active centers for OER, while Ni centers are activated at higher potentials. Tuning the local electronic environment of...


2014 ◽  
Vol 118 (8) ◽  
pp. 4095-4102 ◽  
Author(s):  
Rik V. Mom ◽  
Jun Cheng ◽  
Marc T. M. Koper ◽  
Michiel Sprik

2019 ◽  
Vol 55 (63) ◽  
pp. 9347-9350 ◽  
Author(s):  
Lei Zhong ◽  
Yufei Bao ◽  
Xu Yu ◽  
Ligang Feng

An Fe doped NiTe bulk crystal was demonstrated to exhibit an extremely active and stable performance for the electrochemical oxygen evolution reaction.


Coatings ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 695 ◽  
Author(s):  
Mengjie Zhang ◽  
Wenchang Zhu ◽  
Xingzhe Yang ◽  
Meng Feng ◽  
Hongbin Feng

Few-layer exfoliated black phosphorus (Ex-BP) has attracted tremendous attention owing to its promising applications, including in electrocatalysis. However, it remains a challenge to directly use few-layer Ex-BP as oxygen-involved electrocatalyst because it is quite difficult to restrain structural degradation caused by spontaneous oxidation and keep it stable. Here, a robust carbon-stabilization strategy has been implemented to prepare carbon-coated Ex-BP/N-doped graphene nanosheet (Ex-BP/NGS@C) nanostructures at room temperature, which exhibit superior oxygen evolution reaction (OER) activity under alkaline conditions. Specifically, the as-synthesized Ex-BP/NGS@C hybrid presents a low overpotential of 257 mV at a current density of 10 mA cm−2 with a small Tafel slope of 52 mV dec−1 and shows high durability after long-term testing.


Small Science ◽  
2021 ◽  
pp. 2100011
Author(s):  
Zongkui Kou ◽  
Xin Li ◽  
Lei Zhang ◽  
Wenjie Zang ◽  
Xiaorui Gao ◽  
...  

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