Rational Design of Ni3S2 Nanosheets-Ag Nanorods on Ni Foam with Improved Hydrogen Adsorption Sites for Hydrogen Evolution Reaction

2021 ◽  
Author(s):  
Haijun Liu ◽  
Wen-Li Yu ◽  
Meng-Xuan Li ◽  
Shu-Yue Dou ◽  
Fu-Li Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Bonds ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Low Cost ◽  
Metal Sulfides ◽  
Ni Foam ◽  
Adsorption Sites

Transition-metal sulfides (MxSy) have attracted keen interest as promising catalysts for hydrogen evolution reaction (HER) due to their low cost. However, the formation of sulfur-hydrogen bonds on MxSy (S-Hads) will...

The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst

2017 ◽  
Vol 19 (15) ◽  
pp. 10125-10132 ◽  
Author(s):  
Jinsong Wang ◽  
Jia Liu ◽  
Bao Zhang ◽  
Xiao Ji ◽  
Kui Xu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Hydrogen Adsorption ◽  
Low Cost ◽  
Transition Metal Dichalcogenides ◽  
Electrochemical Stability ◽  
Two Dimensional ◽  
Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides (TMDs) have been widely considered as potential hydrogen evolution reaction (HER) catalysts because of their low cost and good electrochemical stability in acid conditions.

Engineering Sulfur Vacancies into Fe9S10 Nanosheet Arrays for Efficient Alkaline Hydrogen Evolution

Nanoscale ◽  
2021 ◽  
Author(s):  
Wenjun He ◽  
Jianing Cheng ◽  
Yaohui Gao ◽  
Caichi Liu ◽  
Jianling Zhao ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Metal Sulfides ◽  
Transition Metal Sulfides ◽  
Nanosheet Arrays ◽  
Excellent Activity ◽  
Earth Abundant ◽  
Iron Based

The development of earth-abundant transition metal sulfides electrocatalysts with excellent activity and stability toward alkaline hydrogen evolution reaction (HER) is critical but challenging. Iron-based sulfides are favored due to their...

scholarly journals Comprehensive Evaluation of Transition Metal Doped Ni3N to Construct High-Efficiency Hydrogen Evolution Catalyst

2021 ◽  
Author(s):  
Meng Wang ◽  
Zepeng Lv ◽  
Xuewei Lv ◽  
Qian Li ◽  
Jie Dang
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Rational Design ◽  
Dft Calculation ◽  
High Efficiency ◽  
Comprehensive Evaluation ◽  
Low Cost ◽  
Alkaline Electrolyte ◽  
Metal Doped

Abstract Density functional theory (DFT) calculation indicators (ΔG, densities of state, D-band and bader charge) are commonly used to predict and analyze the hydrogen evolution reaction (HER) activity of catalysts, and most studies discuss only one or few of these indicators’ impact on catalysis, but still no report has comprehensively evaluated the influence of all these indicators on catalytic performance. Herein, foreseen by comprehensive consideration first, we report transition metal doped Ni3N nanosheets combined on Ni foam for utra-efficient alkaline hydrogen evolution. For dual transition metals doped Ni3N, Co,V-Ni3N exhibits remarkable HER performance with a significantly low overpotential of only 10 mV in alkaline electrolyte and 41 mV in alkaline seawater electrolyte at 10 mA cm− 2; while for single transition metal doped Ni3N, V-Ni3N exhibits the best performance with an overpotential of 15 mV and a Tafel slope of 37 mV dec− 1. Our work highlights the importance of comprehensive evaluation of DFT calculation indexes, and opens up a new method for the rational design of efficient and low-cost catalysts.

scholarly journals Fabrication of Robust Hydrogen Evolution Reaction Electrocatalyst Using Ag2Se by Vacuum Evaporation

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1460
Author(s):  
Sajjad Hussain ◽  
Jinwoong Chae ◽  
Kamran Akbar ◽  
Dhanasekaran Vikraman ◽  
Linh Truong ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Hydrogen Generation ◽  
Low Cost ◽  
First Principles Calculations ◽  
Electrochemical Surface Area ◽  
Complex Catalyst ◽  
Catalyst Synthesis

Much research has been done on reliable and low-cost electrocatalysts for hydrogen generation by water splitting. In this study, we synthesized thin films of silver selenide (Ag2Se) using a simple thermal evaporation route and demonstrated their electrocatalytic hydrogen evolution reaction (HER) activity. The Ag2Se catalysts show improved electrochemical surface area and good HER electrocatalytic behavior (367 mV overpotential @ 10 mA·cm−2, exchange current density: ~1.02 × 10−3 mA·cm−2, and Tafel slope: 53 mV·dec−1) in an acidic medium). The reliability was checked in 0.5 M sulfuric acid over 20 h. Our first-principles calculations show the optimal energy of hydrogen adsorption, which is consistent with experimental results. The works could be further extended for finding a new catalyst by associating the selenide, sulfide or telluride-based materials without complex catalyst synthesis procedures.

scholarly journals Electronic Structure Regulation on the Ultra-thin MOF-derived NiSe2/NiS2@NC Heterojunction for Promoting the Hydrogen Evolution Reaction

2022 ◽  
Author(s):  
Kebin Lu ◽  
Jianpeng Sun ◽  
Chuanhai Jiang ◽  
Huakai Xu ◽  
Fangna Dai ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Low Cost ◽  
Narrow Bandgap ◽  
Structure Regulation ◽  
Metal Selenides

Transition metal selenides (TMSes) is considered a promising electrocatalyst for hydrogen evolution reaction (HER) due to narrow bandgap, unique morphology and low cost. Herein, using Ni-MOF as precursor, NiSe2/NiS2@NC electrocatalyst...

scholarly journals Insights into Hydrogen Evolution Reaction on 2D Transition Metal Dichalcogenides

2021 ◽  
Author(s):  
Zhenbin Wang ◽  
Michael Tang ◽  
Ang Cao ◽  
Karen Chan ◽  
Jens Kehlet Nørskov
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Adsorption Energy ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Activation Barrier ◽  
Transition Metal Dichalcogenides ◽  
Adsorbed Hydrogen ◽  
Metal Dichalcogenides

<p>Understanding the hydrogen evolution reaction (HER) behaviors over 2D transition metal dichalcogenides (2D-TMDs) is critical for the development of non-precious HER electrocatalysts with better activity. In this work, by combining density functional theory calculations with microkinetic modelling, we thoroughly investigated the HER mechanism on 2D-TMDs. We find there is an important dependence of simulated cell size on the calculated hydrogen adsorption energy and the activation barrier for MoS<sub>2</sub>. Distinct from previous “H migration” mechanisms proposed for the Heyrovsky reaction − the rate-determining step for MoS<sub>2</sub>, we propose the Mo site only serves as the stabilized transition state rather than H adsorption. In comparison to transition metal electrocatalysts, we find that the activation barrier of the Heyrovsky reaction on 2D-TMDs scales with the hydrogen adsorption energy exactly as for transition metals except that all activation energies are displaced upwards by <i>ca.</i> 0.4 eV. This higher Heyrovsky activation barrier is responsible for the substantially lower activity of 2D-TMDs. We further show that this higher activation barrier stems from the more positively charged adsorbed hydrogen on the chalcogenides interacting repulsively with the incoming proton. Based on these insights, we discuss potential strategies for the design of non-precious HER catalysts with activity comparable to Pt.</p>

scholarly journals Influence of Transition Metal on the Hydrogen Evolution Reaction over Nano-Molybdenum-Carbide Catalyst

Catalysts ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 294 ◽  
Author(s):  
Meng Chen ◽  
Yufei Ma ◽  
Yanqiang Zhou ◽  
Changqing Liu ◽  
Yanlin Qin ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Photoelectron Spectroscopy ◽  
Molybdenum Carbide ◽  
Low Cost ◽  
X Ray ◽  
Energy And Environment ◽  
Molybdenum Carbides ◽  
Metal Doped

The highly efficient electrochemical hydrogen evolution reaction (HER) provides a promising way to solve energy and environment problems. In this work, various transition metals (Fe, Co, Ni, Cu, Ag, and Pt) were selected to support on molybdenum carbides by a simple organic-inorganic precursor carburization process. X-ray diffraction (XRD) analysis results indicated that the β-Mo2C phase was formed in all metal-doped samples. X-ray photoelectron spectroscopy analysis indicated that the binding energy of Mo2+ species (Mo2C) shifted to a lower value after metal was doped on the molybdenum carbide surface. Comparing with pure β-Mo2C, the electrocatalytic activity for HER was improved by transition metal doping on the surface. Remarkably, the catalytic activity improvement was more obvious when Pt was doped on molybdenum carbide (2% Pt-Mo2C). The 2% Pt-Mo2C required a η10 of 79 mV, and outperformed that of pure β-Mo2C (η10 = 410 mV) and other transition metal doped molybdenum carbides, with a small Tafel slope (55 mV/dec) and a low onset overpotential (32 mV) in 0.5 M H2SO4. Also, the 2% Pt-Mo2C catalyst demonstrated a high stability for the HER in 0.5 M H2SO4. This work highlights a feasible strategy to explore efficient electrocatalysts with low cost via engineering on the composition and nanostructure.

scholarly journals Surface Modifications of 2D-Ti3C2O2 by Nonmetal Doping for Obtaining High Hydrogen Evolution Reaction Activity: A Computational Approach

Catalysts ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 161
Author(s):  
Fangtao Li ◽  
Xiaoxu Wang ◽  
Rongming Wang
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Low Cost ◽  
Level Shift ◽  
High Hydrogen ◽  
Catalytic Active Sites

As a typical two-dimensional (2D) MXene, Ti3C2O2 has been considered as a potential material for high-performance hydrogen evolution reaction (HER) catalyst, due to its anticorrosion and hydrophilic surface. However, it is still a challenge to improve the Ti3C2O2 surficial HER catalytic activity. In this work, we investigated the HER activity of Ti3C2O2 after the surface was doped with S, Se, and Te by the first principles method. The results indicated that the HER activity of Ti3C2O2 is improved after being doped with S, Se, Te because the Gibbs free energy of hydrogen adsorption (ΔGH) is increased from −2.19 eV to 0.08 eV. Furthermore, we also found that the ΔGH of Ti3C2O2 increased from 0.182 eV to 0.08 eV with the doping concentration varied from 5.5% to 16.7%. The HER catalytic activity improvement of Ti3C2O2 is attributed to the local crystal structure distortion in catalytic active sites and Fermi level shift leads to the p-d orbital hybridization. Our results pave a new avenue for preparing a low-cost and high performance HER catalyst.

Binary V-Mo sulfides grown on CNTs with morphological and electronic modulation for enhanced hydrogen evolution

CrystEngComm ◽  
2021 ◽  
Author(s):  
Xianpei Ren ◽  
Qingbo Wei ◽  
Fei Wu ◽  
Yonghua Wang ◽  
qiang li
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Potential Application ◽  
Molybdenum Sulfide ◽  
Metal Sulfides ◽  
Transition Metal Sulfides ◽  
Vanadium Sulfide

Transition metal sulfides, such as molybdenum sulfide and vanadium sulfide, have recently attracted substantial attention due to their potential application to the catalysis of the hydrogen evolution reaction (HER). Alloying...

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