Flower-like tungsten-doped Fe–Co phosphides as efficient electrocatalysts for hydrogen evolution reaction

CrystEngComm ◽  
2021 ◽  
Author(s):  
Qian Zhang ◽  
Shuihua Tang ◽  
Lieha Shen ◽  
Weixiang Yang ◽  
Zhen Tang ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Adsorption Energy ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Cost Effective

Developing cost-effective and high-performance electrocatalysts for hydrogen evolution reaction (HER) are imperative thanks to rapid increase of fuel-cell driven vehicles. Tungsten (W) possesses advantages of optimized hydrogen adsorption energy and...

scholarly journals Biopolymer-Inspired N-Doped Nanocarbon Using Carbonized Polydopamine: A High-Performance Electrocatalyst for Hydrogen-Evolution Reaction

Polymers ◽  
2020 ◽  
Vol 12 (4) ◽  
pp. 912
Author(s):  
Duong Nguyen Nguyen ◽  
Uk Sim ◽  
Jung Kyu Kim
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Performance ◽  
Nitrogen Doping ◽  
Cost Effective ◽  
Excellent Performance ◽  
Carbon Nanosheets ◽  
Nitrogen Doped ◽  
Production Of Hydrogen ◽  
Energy Conversion And Storage

Hydrogen-evolution reaction (HER) is a promising technology for renewable energy conversion and storage. Electrochemical HER can provide a cost-effective method for the clean production of hydrogen. In this study, a biomimetic eco-friendly approach to fabricate nitrogen-doped carbon nanosheets, exhibiting a high HER performance, and using a carbonized polydopamine (C-PDA), is described. As a biopolymer, polydopamine (PDA) exhibits high biocompatibility and can be easily obtained by an environmentally benign green synthesis with dopamine. Inspired by the polymerization of dopamine, we have devised the facile synthesis of nitrogen-doped nanocarbons using a carbonized polydopamine for the HER in acidic media. The N-doped nanocarbons exhibit excellent performance for H2 generation. The required overpotential at 5 mA/cm2 is 130 mV, and the Tafel slope is 45 mV/decade. Experimental characterizations confirm that the excellent performance of the N-doped nanocarbons can be attributed to the multisite nitrogen doping, while theoretical computations indicate the promotion effect of tertiary/aromatic nitrogen doping in enhancing the spin density of the doped samples and consequently in forming highly electroactive sites for HER applications.

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 Ball Milling-Assisted Synthesis of Ultrasmall Ruthenium Phosphide for Efficient Hydrogen Evolution Reaction

Catalysts ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 240 ◽  
Author(s):  
Xiaofei Liu ◽  
Yanglong Guo ◽  
Wangcheng Zhan ◽  
Tian Jin
Keyword(s):  
Ball Milling ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Performance ◽  
Cost Effective ◽  
Treatment Method ◽  
Post Treatment ◽  
Practical Applications ◽  
Highly Efficient ◽  
Conventional Solution

The development of scalable hydrogen production technology to produce hydrogen economically and in an environmentally friendly way is particularly important. The hydrogen evolution reaction (HER) is a clean, renewable, and potentially cost-effective pathway to produce hydrogen, but it requires the use of a favorable electrocatalyst which can generate hydrogen with minimal overpotential for practical applications. Up to now, ruthenium phosphide Ru2P has been considered as a high-performance electrocatalyst for the HER. However, a tedious post-treatment method as well as large consumption of solvents in conventional solution-based synthesis still limits the scalable production of Ru2P electrocatalysts in practical applications. In this study, we report a facile and cost-effective strategy to controllably synthesize uniform ultrasmall Ru2P nanoparticles embedded in carbon for highly efficient HER. The key to our success lies in the use of a solid-state ball milling-assisted technique, which overcomes the drawbacks of the complicated post-treatment procedure and large solvent consumption compared with solution-based synthesis. The obtained electrocatalyst exhibits excellent Pt-like HER performance with a small overpotential of 36 mV at current density of 10 mA cm−2 in 1 M KOH, providing new opportunities for the fabrication of highly efficient HER electrocatalysts in real-world applications.

Basal Plane Activation in Monolayer MoTe2 for Hydrogen Evolution Reaction via Phase Boundaries

2020 ◽  
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Transition Metal Dichalcogenides ◽  
Stable Phase ◽  
Great Promise ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

<p>Two-dimensional transition metal dichalcogenides (2D TMDCs) have attracted tremendous interest as one prominent material group promising inexpensive <a>electrocatalysts for hydrogen evolution reaction (HER)</a>. In the present study, using <a>monolayer MoTe<sub>2</sub> as a representative, we demonstrated that </a>phase boundaries can provide a viable pathway to activate the basal plane of 2D TMDCs for enhanced HER performance. Comprehensive first-principles calculations have been performed to examine the energetics and structural stabilities of possible 2H/1T’ phase boundary configurations. Three categories of sites, Te, Mo and hollow sites, have been identified in energetically stable phase boundaries, as potential catalytic centers for HER, all indicating enhanced HER activity than the pristine basal lattice. In particular, the hollow sites, a new group of sites induced by phase boundaries, show great promise by exhibiting a Gibbs free energy near the thermoneutral value for hydrogen adsorption, comparable to that of Pt. The mechanisms underlying hydrogen adsorption at phase boundaries were then revealed, shown to be attributed to the unique local hydrogen adsorption geometries and electronic structures at phase boundaries. Our study clarifies the important mechanistic aspects underlying hydrogen activation at phase boundaries, providing valuable theoretical insights towards designing new class of high-performance HER electrocatalysts based on 2D TMDCs.</p>

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.

Nickel phosphide nanosphere: A high-performance and cost-effective catalyst for hydrogen evolution reaction

2016 ◽  
Vol 41 (45) ◽  
pp. 20515-20522 ◽  
Author(s):  
Lei Wan ◽  
Jinfeng Zhang ◽  
Yaqiong Chen ◽  
Cheng Zhong ◽  
Wenbin Hu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Performance ◽  
Cost Effective ◽  
Nickel Phosphide ◽  
Effective Catalyst

scholarly journals Molybdenum Disulfide Nanosheets Decorated with Platinum Nanoparticle as a High Active Electrocatalyst in Hydrogen Evolution Reaction

2022 ◽  
Vol 17 (1) ◽  
Author(s):  
Mina Razavi ◽  
M. Sookhakian ◽  
Boon Tong Goh ◽  
Hadariah Bahron ◽  
Eyas Mahmoud ◽  
...  
Keyword(s):  
Molybdenum Disulfide ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Acidic Medium ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Electrochemical Impedance ◽  
Pt Nanoparticles ◽  
Platinum Nanoparticle ◽  
Molybdenum Disulfide Nanosheets

AbstractElectrochemical hydrogen evolution reaction (HER) refers to the process of generating hydrogen by splitting water molecules with applied external voltage on the active catalysts. HER reaction in the acidic medium can be studied by different mechanisms such as Volmer reaction (adsorption), Heyrovsky reaction (electrochemical desorption) or Tafel reaction (recombination). In this paper, facile hydrothermal methods are utilized to synthesis a high-performance metal-inorganic composite electrocatalyst, consisting of platinum nanoparticles (Pt) and molybdenum disulfide nanosheets (MoS2) with different platinum loading. The as-synthesized composite is further used as an electrocatalyst for HER. The as-synthesized Pt/Mo-90-modified glassy carbon electrode shows the best electrocatalytic performance than pure MoS2 nanosheets. It exhibits Pt-like performance with the lowest Tafel slope of 41 mV dec−1 and superior electrocatalytic stability in an acidic medium. According to this, the HER mechanism is related to the Volmer-Heyrovsky mechanism, where hydrogen adsorption and desorption occur in the two-step process. According to electrochemical impedance spectroscopy analysis, the presence of Pt nanoparticles enhanced the HER performance of the MoS2 nanosheets because of the increased number of charge carriers transport.

Basal Plane Activation in Monolayer MoTe2 for Hydrogen Evolution Reaction via Phase Boundaries

2020 ◽  
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Transition Metal Dichalcogenides ◽  
Stable Phase ◽  
Great Promise ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

<p>Two-dimensional transition metal dichalcogenides (2D TMDCs) have attracted tremendous interest as one prominent material group promising inexpensive <a>electrocatalysts for hydrogen evolution reaction (HER)</a>. In the present study, using <a>monolayer MoTe<sub>2</sub> as a representative, we demonstrated that </a>phase boundaries can provide a viable pathway to activate the basal plane of 2D TMDCs for enhanced HER performance. Comprehensive first-principles calculations have been performed to examine the energetics and structural stabilities of possible 2H/1T’ phase boundary configurations. Three categories of sites, Te, Mo and hollow sites, have been identified in energetically stable phase boundaries, as potential catalytic centers for HER, all indicating enhanced HER activity than the pristine basal lattice. In particular, the hollow sites, a new group of sites induced by phase boundaries, show great promise by exhibiting a Gibbs free energy near the thermoneutral value for hydrogen adsorption, comparable to that of Pt. The mechanisms underlying hydrogen adsorption at phase boundaries were then revealed, shown to be attributed to the unique local hydrogen adsorption geometries and electronic structures at phase boundaries. Our study clarifies the important mechanistic aspects underlying hydrogen activation at phase boundaries, providing valuable theoretical insights towards designing new class of high-performance HER electrocatalysts based on 2D TMDCs.</p>

scholarly journals New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective

Nanomaterials ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 1270 ◽  
Author(s):  
Gao ◽  
Li ◽  
Wang ◽  
Ma ◽  
Ren
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Performance ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Theoretical Perspective ◽  
Catalytic Performance ◽  
Design And Synthesis ◽  
Atomistic Thermodynamics ◽  
Transition Metal Phosphides

We systematically investigated the hydrogen evolution reaction (HER) of six facets of MoP2 based on the periodic density functional theory (DFT). The calculated values of Gibbs free energy of hydrogen adsorption (ΔGH) indicated that the (111) facet has a good HER activity for a large range of hydrogen coverages. The zigzagged patterns before 75% hydrogen coverage suggest a facilitation among Mo1, P1 and Mo2 sites, which are attributed to repeat occupancy sites of H atoms. From ab initial atomistic thermodynamics analysis of hydrogen coverage, we gained that the most stable coverage of hydrogen is 18.75% at 1 atm H2 and 298 K. Finally, the doping effects on HER activity were investigated and found that catalytic performance can be improved by substituting P with an S or N atom, as well as substituting the Mo atom with an Fe atom, respectively. We hope this work can provide new insights on further understanding of HER for MoP2 and give instructions for the experimental design and synthesis of transition metal phosphides (TMPs)-based high-performance catalysts.

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