scholarly journals System Theoretical Study on the Effect of Variable Nonmetallic Doping on Improving Catalytic Activity of 2D-Ti3C2O2 for Hydrogen Evolution Reaction

Nanomaterials ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 2497
Author(s):  
Ye Su ◽  
Minhui Song ◽  
Xiaoxu Wang ◽  
Jihang Jiang ◽  
Xiaolong Si ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Dft Method ◽  
Catalytic Performance ◽  
P Element ◽  
Element Doping

2D MXenes have been found to be one of the most promising catalysts for hydrogen evolution reaction (HER) due to their excellent electronic conductivity, hydrophilic nature, porosity and stability. Nonmetallic (NM) element doping is an effective approach to enhance the HER catalytic performance. By using the density functional theory (DFT) method, we researched the effect of nonmetallic doping (different element types, variable doping concentrations) and optimal hydrogen absorption concentration on the surface of NM-Ti3C2O2 for HER catalytic activity and stability. The calculation results show that doping nonmetallic elements can improve their HER catalytic properties; the P element dopants catalyst especially exhibits remarkable HER performance (∆GH = 0.008 eV when the P element doping concentration is 100% and the hydrogen absorption is 75%). The origin mechanism of the regulation of doping on stability and catalytic activity was analyzed by electronic structures. The results of this work proved that by controlling the doping elements and their concentrations we can tune the catalytic activity, which will accelerate the further research of HER catalysts.

Monocrystalline platinum–nickel branched nanocages with enhanced catalytic performance towards the hydrogen evolution reaction

Nanoscale ◽  
2018 ◽  
Vol 10 (11) ◽  
pp. 5072-5077 ◽  
Author(s):  
Zhenming Cao ◽  
Huiqi Li ◽  
Chenyang Zhan ◽  
Jiawei Zhang ◽  
Wei Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Alkaline Solution ◽  
Catalytic Performance ◽  
Enhanced Stability

Monocrystalline Pt–Ni nanocages were successfully fabricated and exhibited great catalytic activity and enhanced stability for HER in alkaline solution.

Enhanced catalytic activity of edge-exposed 1T phase WS2 grown directly on a WO3 nanohelical array for water splitting

2019 ◽  
Vol 7 (46) ◽  
pp. 26378-26384 ◽  
Author(s):  
Noho Lee ◽  
Il Yong Choi ◽  
Kyung-Yeon Doh ◽  
Jaewon Kim ◽  
Hyeji Sim ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Hydrogen Evolution Reaction ◽  
Catalytic Performance ◽  
Surface Modified

A hierarchical electrode consisting of edge-exposed 1T phase WS2, grown on an array of surface-modified WO3 nanohelixes (NHs), and its enhanced catalytic performance in the hydrogen evolution reaction (HER) are presented.

Tuning the Edge-Site Activity of 2H Phase MoSe2 for Hydrogen Evolution Reaction via Sulfur Substitution and Strain Engineering

2020 ◽  
Vol 12 (10) ◽  
pp. 1446-1456
Author(s):  
Ziwei Xu ◽  
Guanghui Zhao ◽  
Mingyuan Wang ◽  
Jingjing Liang ◽  
Shahid Hussain ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
High Efficiency ◽  
Low Cost ◽  
Catalytic Efficiency ◽  
Strain Engineering ◽  
Catalyst Design ◽  
Potential Candidate

The 2H phase MoSe2 of high chemical stability and excellent catalytic activity is a promising catalyst for the hydrogen evolution reaction (HER) as a potential candidate, due to its low cost, high efficiency and abundant production. However, the HER catalytic efficiency of MoSe2 largely depends on the activity of reaction sites including the basal plane and the edges, and remains low because only the Mo edge sites are active. Herein, we have calculated the structural stability, catalytic activity, and strain engineering on sulfur substituted MoSe2 catalytic structures (Mo(Se1–xSx)2) by density functional theory. The results demonstrate that most of Mo(Se1–xSx)2 monolayers are thermodynamically stable and the HER activity of the Mo(Se1–xSx)2 monolayers can be effectively tuned by both element substitution and strain engineering with the mechanisms uncovered at the atomic level. This study provides the experiments theoretical references for the novel catalyst design of the hydrogen evolution reaction.

A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

2017 ◽  
Vol 7 (3) ◽  
pp. 687-692 ◽  
Author(s):  
Showkat H. Mir ◽  
Sudip Chakraborty ◽  
John Wärnå ◽  
Som Narayan ◽  
Prakash C. Jha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Calculations

In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory.

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.

Examination of the Brønsted−Evans−Polanyi Relationship for the Hydrogen Evolution Reaction on Transition Metals Based on Constant Electrode Potential Density Functional Theory

2022 ◽  
Author(s):  
Yao-Lin Cheng ◽  
Chi-Tien Hsieh ◽  
Yeu-Shiuan Ho ◽  
Min‐Hsiu Shen ◽  
Tzu-Hsuan Chao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Binding Energy ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrode Potential ◽  
Density Functional ◽  
Hydrogen Binding ◽  
Potential Density ◽  
Functional Theory

In the search for efficient and inexpensive electrocatalysts for the hydrogen evolution reaction (HER), the hydrogen binding energy (ΔG*H) is often used as a descriptor to represent the catalytic activity....

Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach

2021 ◽  
Vol 537 ◽  
pp. 147894 ◽  
Author(s):  
Nguyet N.T. Pham ◽  
Sung Gu Kang ◽  
Hyoung-Juhn Kim ◽  
Chanho Pak ◽  
Byungchan Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory

scholarly journals Facile Synthesis of Well-Dispersed Ni2P on N-Doped Nanomesh Carbon Matrix as a High-Efficiency Electrocatalyst for Alkaline Hydrogen Evolution Reaction

Nanomaterials ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 1022 ◽  
Author(s):  
Fan Yang ◽  
Shuo Huang ◽  
Bing Zhang ◽  
Liqiang Hou ◽  
Yi Ding ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
High Efficiency ◽  
Carbon Matrix ◽  
Catalytic Performance ◽  
Alkaline Media ◽  
Mesh Structure ◽  
Factors Affecting ◽  
The Stability

The development of non-noble metal hydrogen evolution catalysts that can replace Pt is crucial for efficient hydrogen production. Herein, we develop a type of well-dispersed Ni2P on N-doped nanomesh carbon (NC) electrocatalyst by a facile pyrolysis method, which shows excellent hydrogen evolution reaction (HER) catalytic performance. It is rather remarkable that the overpotential of Ni2P/NC prepared under optimal proportion is 108 mV at 10 mA·cm−2 current density in 1 M KOH solution with the tafel slope of 67.3 mV·dec−1, the catalytic activity has no significant attenuation after 1000 cycles of cyclic voltammetry (CV)method. The hydrogen evolution performance of the electrocatalytic is better than most similar catalysts in alkaline media. The unique mesh structure of the carbon component in the catalyst facilitates the exposure of the active site and reduces the impedance, which improves the efficiency of electron transport as well as ensuring the stability of the hydrogen evolution reaction. In addition, we prove that nitrogen doping and pore structure are also important factors affecting catalytic activity by control experiments. Our results show that N-doped nanomesh carbon, as an efficient support, combined with Ni2P nanoparticles is of great significance for the development of efficient hydrogen evolution electrodes.

2,2’-Dipyridylamine as Organic Molecular Electrocatalyst for Hydrogen Evolution Reaction in Acidic Electrolytes

2019 ◽  
Author(s):  
Xi Yin ◽  
Ling Lin ◽  
Hoon T. Chung ◽  
Ulises Martinez ◽  
Andrew M. Baker ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Low Cost ◽  
Membrane Electrode Assembly ◽  
Carbon Surface ◽  
Membrane Electrode ◽  
Durability Test ◽  
Onset Potential ◽  
Precious Metal Catalysts

Finding a low-cost and stable electrocatalyst for hydrogen evolution reaction (HER) as a replacement for scarce and expensive precious metal catalysts has attracted significant interest from chemical and materials research communities. Here, we demonstrate an organic catalyst based on 2,2’-dipyridylamine (dpa) molecules adsorbed on carbon surface, which shows remarkable hydrogen evolution activity and performance durability in strongly acidic polymer electrolytes without involving any metal. The HER onset potential at dpa adsorbed on carbon has been found to be less than 50 mV in sulfuric acid and in a Nafion-based membrane electrode assembly (MEA). At the same time, this catalyst has shown no performance loss in a 60-hour durability test. The HER reaction mechanisms and the low onset overpotential in this system are revealed based on electrochemical study. Density functional theory (DFT) calculations suggest that the pyridyl-N functions as the active site for H adsorption with a free energy of -0.13 eV, in agreement with the unusually low onset overpotential for an organic molecular catalyst.<br>

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