Triggering Catalytic Active Sites for Hydrogen Evolution Reaction by Intrinsic Defects in Janus Monolayer MoSSe

2019 ◽  
Vol 123 (19) ◽  
pp. 12261-12267 ◽  
Author(s):  
Wenwu Shi ◽  
Guoqing Li ◽  
Zhiguo Wang
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Intrinsic Defects ◽  
Catalytic Active Sites

Fluorination Activates the Basal Plane HER Activity of ReS2: A Combined Experimental and Theoretical Study

2021 ◽  
Author(s):  
Yonggang Liu ◽  
Haijing Li ◽  
Junfu Li ◽  
Xiaoshuang Ma ◽  
Zhiming Cui ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Basal Plane ◽  
Active Sites ◽  
Theoretical Study ◽  
Two Dimensional ◽  
Catalytic Active Sites

Two-dimensional (2D) rhenium disulfide (ReS2) has been attracting immense interests as highly promising hydrogen evolution reaction (HER) electrocatalyst recently. However, the HER catalytic active sites of ReS2 are still limited...

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.

Facile synthesis of CoX (X = S, P) as an efficient electrocatalyst for hydrogen evolution reaction

2015 ◽  
Vol 3 (24) ◽  
pp. 13066-13071 ◽  
Author(s):  
Jiayuan Li ◽  
Xuemei Zhou ◽  
Zhaoming Xia ◽  
Zhiyun Zhang ◽  
Jing Li ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Bond Length ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Chemical Conversion ◽  
Metal Center ◽  
Controllable Synthesis ◽  
Facile Synthesis ◽  
Catalytic Active Sites

HER catalytic activity of CoX (X = S, P) nanocatalysts prepared through a facile and controllable synthesis by the chemical conversion of thin Co(OH)2 nanoplates was studied. The better HER performance of CoP could be derived from its intrinsically positive charged nature of the metal center Co, the long bond length of Co–P and the abundant catalytic active sites toward HER.

scholarly journals Defect-Rich Heterogeneous MoS2/rGO/NiS Nanocomposite for Efficient pH-Universal Hydrogen Evolution

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 662 ◽  
Author(s):  
Guangsheng Liu ◽  
Kunyapat Thummavichai ◽  
Xuefeng Lv ◽  
Wenting Chen ◽  
Tingjun Lin ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Reduced Graphene ◽  
Heterogeneous Interfaces ◽  
Wide Ph Range ◽  
Ph Range ◽  
A Current ◽  
Poor Stability

Molybdenum disulfide (MoS2) has been universally demonstrated to be an effective electrocatalytic catalyst for hydrogen evolution reaction (HER). However, the low conductivity, few active sites and poor stability of MoS2-based electrocatalysts hinder its hydrogen evolution performance in a wide pH range. The introduction of other metal phases and carbon materials can create rich interfaces and defects to enhance the activity and stability of the catalyst. Herein, a new defect-rich heterogeneous ternary nanocomposite consisted of MoS2, NiS and reduced graphene oxide (rGO) are synthesized using ultrathin αNi(OH)2 nanowires as the nickel source. The MoS2/rGO/NiS-5 of optimal formulation in 0.5 M H2SO4, 1.0 M KOH and 1.0 M PBS only requires 152, 169 and 209 mV of overpotential to achieve a current density of 10 mA cm−2 (denoted as η10), respectively. The excellent HER performance of the MoS2/rGO/NiS-5 electrocatalyst can be ascribed to the synergistic effect of abundant heterogeneous interfaces in MoS2/rGO/NiS, expanded interlayer spacings, and the addition of high conductivity graphene oxide. The method reported here can provide a new idea for catalyst with Ni-Mo heterojunction, pH-universal and inexpensive hydrogen evolution reaction electrocatalyst.

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.

scholarly journals Electrochemically Induced In-Situ Generated Co(OH)2 Nanoplates to Promote the Volmer Process Toward Efficient Alkaline Hydrogen Evolution Reaction

2020 ◽  
Author(s):  
Hong Liu ◽  
Jian-Jun Wang ◽  
Li-Wen Jiang ◽  
Yuan Huang ◽  
Bing Bing Chen ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Water Electrolysis ◽  
Water Dissociation ◽  
Alkaline Water Electrolysis ◽  
Additional Water ◽  
Dissociation Step ◽  
Insight Into

<p>Hydrogen production via alkaline water electrolysis is of significant interest. However, the additional water dissociation step makes the Volmer step a relatively more sluggish kinetics and consequently leads to a slower reaction rate than that in acidic solution. Herein, we demonstrate an effective strategy that Co(OH)<sub>2</sub> can promote the Volmer process by accelerating water dissociation and enhance the electrocatalytic performance of CoP toward alkaline hydrogen evolution reaction. The Co(OH)<sub>2</sub> nanoplates are electrochemically induced in-situ generated to form a nanotree-like structure with porous CoP nanowires, endowing the hybrid electrocatalyst with superior charge transportation, more exposed active sites, and enhanced reaction kinetics. This strategy may be extended to <a></a><a>other phosphides and chalcogenides </a>and provide insight into the design and fabrication of efficient alkaline HER catalysts.</p>

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Insightful view on the active sites of Ni/NixP for hydrogen evolution reaction

2022 ◽  
Vol 26 ◽  
pp. 101343
Author(s):  
Mingpeng Chen ◽  
Di Liu ◽  
Yuyun Chen ◽  
Dong Liu ◽  
Xinyu Du ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites
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