Computational screening of transition-metal single atom doped C9N4 monolayers as efficient electrocatalysts for water splitting

Nanoscale ◽  
2019 ◽  
Vol 11 (39) ◽  
pp. 18169-18175 ◽  
Author(s):  
Yanan Zhou ◽  
Guoping Gao ◽  
Jun Kang ◽  
Wei Chu ◽  
Lin-Wang Wang
Keyword(s):  
Free Energy ◽  
Transition Metal ◽  
Water Splitting ◽  
Gibbs Free Energy ◽  
Active Sites ◽  
Hydrogen Adsorption ◽  
Single Atom ◽  
Bifunctional Electrocatalyst ◽  
Computational Screening ◽  
Catalytic Active Sites

Ni@C9N4 performs as a promising bifunctional electrocatalyst with N and Ni atoms as the catalytic active sites for HER and OER, with calculated hydrogen adsorption Gibbs free energy (ΔGH*) of −0.04 eV and OER overpotential (ηOER) of 0.31 V.

One-step synthesis of cobalt-doped MoS2 nanosheets as bifunctional electrocatalysts for overall water splitting under both acidic and alkaline conditions

2018 ◽  
Vol 54 (31) ◽  
pp. 3859-3862 ◽  
Author(s):  
Qizhong Xiong ◽  
Xian Zhang ◽  
Haojie Wang ◽  
Guoqiang Liu ◽  
Guozhong Wang ◽  
...  
Keyword(s):  
Free Energy ◽  
Electronic Structure ◽  
Water Splitting ◽  
Active Sites ◽  
Hydrogen Adsorption ◽  
Mos2 Nanosheets ◽  
Adsorption Free Energy ◽  
Alkaline Conditions ◽  
One Step ◽  
Catalytic Active Sites

Cobalt covalent doping in MoS2 effectively regulates its electronic structure to decrease the hydrogen adsorption free energy for high HER and simultaneously contributes additional catalytic active sites for the OER.

Polyvinylpyrrolidone Gel Based Pt/Ni(OH)2 Heterostructures with Redistributing Charges for Enhanced Alkaline Hydrogen Evolution Reaction

2021 ◽  
Author(s):  
Jin Li ◽  
Bo Li ◽  
He Huang ◽  
Shuo Yan ◽  
Changzhou Yuan ◽  
...  
Keyword(s):  
Free Energy ◽  
Hydrogen Evolution ◽  
Gibbs Free Energy ◽  
Hydrogen Evolution Reaction ◽  
Dissociation Energy ◽  
Active Sites ◽  
Hydrogen Adsorption ◽  
Water Dissociation ◽  
Promising Strategy

Optimizing water dissociation energy and hydrogen adsorption Gibbs free energy of active sites through redistributing charges in heterostructures are a promising strategy for improving alkaline hydrogen evolution reaction (HER). Herein,...

Photodeposited CoNi co-catalysts for the enhanced photocatalytic performance of C3N4/CdS nanosheets: the synergy of optimized Gibbs free energy and Co-S bridging bonds

2021 ◽  
Author(s):  
Qixiao Gai ◽  
Shoutian Ren ◽  
Xiaochun Zheng ◽  
Wenjun Liu ◽  
Quanli Dong
Keyword(s):  
Free Energy ◽  
Transition Metal ◽  
Water Splitting ◽  
Gibbs Free Energy ◽  
Photocatalytic Performance ◽  
Considerable Potential ◽  
Photocatalytic Water Splitting ◽  
Co Catalysts ◽  
Poor Stability ◽  
Splitting Process

Transition metal co-catalysts exhibit considerable potential in photocatalytic water splitting process, but their limited activity and poor stability inhibit the extensive application, and therefore effective schemes are required to further...

An iron foam acts as a substrate and iron source for the in situ construction of a robust transition metal phytate electrocatalyst for overall water splitting

2020 ◽  
Vol 4 (1) ◽  
pp. 331-336 ◽  
Author(s):  
Xiaojuan Chen ◽  
Yan Meng ◽  
Taotao Gao ◽  
Jinmei Zhang ◽  
Xiaoqin Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Active Sites ◽  
Iron Source ◽  
Overall Water Splitting ◽  
Catalytic Active Sites ◽  
3D Networks

The cheap iron foam as a 3D substrate for in situ electrochemical preparing bi-functional electrocatalyst. The introduction of phytates facilitates the construction of 3D networks and the join of Co and Fe further creates more catalytic active sites.

scholarly journals Engineering single-atomic ruthenium catalytic sites on defective nickel-iron layered double hydroxide for overall water splitting

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Panlong Zhai ◽  
Mingyue Xia ◽  
Yunzhen Wu ◽  
Guanghui Zhang ◽  
Junfeng Gao ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Water Splitting ◽  
Layered Double Hydroxide ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Rational Design ◽  
Single Atom ◽  
Nickel Iron ◽  
Double Hydroxide

AbstractRational design of single atom catalyst is critical for efficient sustainable energy conversion. However, the atomic-level control of active sites is essential for electrocatalytic materials in alkaline electrolyte. Moreover, well-defined surface structures lead to in-depth understanding of catalytic mechanisms. Herein, we report a single-atomic-site ruthenium stabilized on defective nickel-iron layered double hydroxide nanosheets (Ru1/D-NiFe LDH). Under precise regulation of local coordination environments of catalytically active sites and the existence of the defects, Ru1/D-NiFe LDH delivers an ultralow overpotential of 18 mV at 10 mA cm−2 for hydrogen evolution reaction, surpassing the commercial Pt/C catalyst. Density functional theory calculations reveal that Ru1/D-NiFe LDH optimizes the adsorption energies of intermediates for hydrogen evolution reaction and promotes the O–O coupling at a Ru–O active site for oxygen evolution reaction. The Ru1/D-NiFe LDH as an ideal model reveals superior water splitting performance with potential for the development of promising water-alkali electrocatalysts.

Advancing the extended roles of 3D transition metal based heterostructures with copious active sites for electrocatalytic water splitting

2021 ◽  
Vol 50 (38) ◽  
pp. 13176-13200
Author(s):  
Kannimuthu Karthick ◽  
Selvasundarasekar Sam Sankar ◽  
Sangeetha Kumaravel ◽  
Arun Karmakar ◽  
Ragunath Madhu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
Active Sites ◽  
Metal Hydroxides ◽  
Metal Phosphides

This review highlights the importance of 3D transition metal based heterostructures with improved active sites for metal hydroxides, LDHs, oxides, sulfides and metal phosphides and the influencing roles of 3D foams in water splitting.

scholarly journals General π‐Electron‐Assisted Strategy for Ir, Pt, Ru, Pd, Fe, Ni Single‐Atom Electrocatalysts with Bifunctional Active Sites for Highly Efficient Water Splitting

2019 ◽  
Vol 131 (34) ◽  
pp. 11994-11999 ◽  
Author(s):  
Wei‐Hong Lai ◽  
Li‐Fu Zhang ◽  
Wei‐Bo Hua ◽  
Sylvio Indris ◽  
Zi‐Chao Yan ◽  
...  
Keyword(s):  
Water Splitting ◽  
Active Sites ◽  
Single Atom ◽  
Highly Efficient
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