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Journal ArticleDOI: 10.1039/D0TA10090K

Highly active and stable nickel–molybdenum nitride (Ni2Mo3N) electrocatalyst for hydrogen evolution

02 Mar 2021-Journal of Materials Chemistry (Royal Society of Chemistry (RSC))-Vol. 9, Iss: 8, pp 4945-4951
Abstract: This paper reports a highly active and stable nonprecious metal electrocatalyst based on bimetallic nanoscale nickel molybdenum nitride developed for the hydrogen evolution reaction (HER). A composite of 7 nm Ni2Mo3N nanoparticles grown on nickel foam (Ni2Mo3N/NF) was prepared through a simple and economical synthetic method involving one-step annealing of Ni foam, MoCl5, and urea without a Ni precursor. The Ni2Mo3N/NF exhibits high activity with low overpotential (η10 of 21.3 mV and η100 of 123.8 mV) and excellent stability for the HER, achieving one of the best performances among state-of-the-art transition metal nitride based catalysts in alkaline media. Supporting density functional theory (DFT) calculations indicate that N sites in Ni2Mo3N with a N–Mo coordination number of four have a hydrogen adsorption energy close to that of Pt and hence may be responsible for the enhanced HER performance.

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Topics: Nitride (60%), Electrocatalyst (59%), Nickel (55%) ... show more

6 results found

Journal ArticleDOI: 10.1016/J.JCIS.2021.05.139
Huixian Jia1, Ningzhao Shang2, Jiaxuan Chen1, Qi Yang1  +3 moreInstitutions (3)
Abstract: Development of high-performance, economic, and stable non-noble metal catalysts is a still formidable challenge in hydrogen evolution reaction (HER) that must be overcome to alleviate the energy and environmental crisis. Herein, we designed and fabricated N-doped carbon nanoframes encapsulated by CoP nanoparticles (CoP-NCN). The 3D porous structure of the ZIF-67-derived N-doped carbon shortened the charge and mass transport pathways, contributing to enhanced electrocatalytic performance. Moreover, the synergistic effects of excellent conductivity, abundant mesopores, and high-activity CoP nanoparticles led to remarkable electrocatalytic activity toward HER with an extremely low overpotential of 120 mV at 10 mA cm−2 and long-term stability. We further indicate that the fantastic HER catalytic ability of CoP-NCN is attributed to the good conductivity and the abundant active sites. The present study provides a promising avenue toward the design of cost-effective HER electrocatalysts.

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Topics: Electrocatalyst (51%), Overpotential (51%)

3 Citations

Open accessBook ChapterDOI: 10.5772/INTECHOPEN.99825
31 Aug 2021-
Abstract: A great effort has been devoted to develop the numerical methods to solve Schrödinger equation for atoms and molecules which help to reveal the physico-chemical process and properties of various known/unknown materials. Designing the efficient probe to sense the heavy metals is a crucial process in chemistry. And, during this energy crisis, to find the effective conversion materials for water splitting is an important approach. The density functional theory (DFT) is a powerful tool to identify such materials and made great achievements in the field of heavy metal chemosensor and photocatalysis. Particularly, DFT helps to design the chemosensor for the effective sensor applications. The universe is moving towards the exhaustion of fossil fuels in a decade and so on, DFT plays a vital role to find the green energetic alternative to fossil fuel which is the Hydrogen energy. This book chapter will focus on the application of DFT deliberately on the heavy metal sensors and hydrogen evolution reaction.

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2 Citations

Open accessJournal ArticleDOI: 10.3390/CONDMAT6030032
18 Aug 2021-
Abstract: Zirconium nitride (ZrN) is an important material for the mechanical industries due to its excellent properties such as excellent wear resistance, high hardness, etc. In practical applications, it is necessary to study how to regulate the mechanical properties of materials to meet the needs of different applications. To better understand the influence of vacancies and oxygen on the mechanical property of ZrN, we studied the tensile strength of the ZrN with oxygen atom doping and zirconium vacancy introduction by ab initio density functional theory. The mechanical property changes of modified ZrN in three crystallographic directions ( , , and ) were calculated. The results show that the tensile strength of ZrN can be increased by oxygen doping at a certain concentration, while that of ZrN can be decreased by the introduction of zirconium vacancy.

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Topics: Zirconium nitride (57%), Zirconium (56%), Vacancy defect (53%) ... show more

2 Citations

Journal ArticleDOI: 10.1149/1945-7111/AC1EBA
Na Yeong Oh1, Geon Hee Lee1, Hyung Mo Jeong2, Yong Sik Kim1  +1 moreInstitutions (2)
Abstract: This paper reports a simple, unique, and eco-friendly fabrication method for composites of molybdenum carbide nanoparticles dispersed on nitrogen-doped carbon supports (Mo2C/NC) by annealing of MoCl5, kraft lignin, urea at 750 ℃ under N2 flow in one pot. Kraft lignin, a by-product from the pulping industry, acted as carbon source for formation of Mo2C and carbon support and a cheap urea provided a nitrogen source for nitrogen-doping to carbon supports. The resultant Mo2C/NC catalysts exhibited high activity with small overpotential (131 mV at 10 mA cm-2) and excellent stability over 3000 potential cycles for hydrogen evolution reaction (HER) in alkaline media. Enhanced HER activity of Mo2C/NC catalyst was attributed to highly active Mo2C nanoparticles and nitrogen-doped carbon (N-doped carbon) providing large surface area and high electrical conductivity.

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Topics: Carbon (60%), Overpotential (53%), Catalysis (52%)

Open accessJournal ArticleDOI: 10.3390/MA14164768
23 Aug 2021-Materials
Abstract: A simple and economical synthetic route for direct one-step growth of bimetallic Ni2Mo3N nanoparticles on Ni foam substrate (Ni2Mo3N/NF) and its catalytic performance during an oxygen evolution reaction (OER) are reported. The Ni2Mo3N/NF catalyst was obtained by annealing a mixture of a Mo precursor, Ni foam, and urea at 600 °C under N2 flow using one-pot synthesis. Moreover, the Ni2Mo3N/NF exhibited high OER activity with low overpotential values (336.38 mV at 50 mA cm−2 and 392.49 mV at 100 mA cm−2) and good stability for 5 h in Fe-purified alkaline electrolyte. The Ni2Mo3N nanoparticle surfaces converted into amorphous surface oxide species during the OER, which might be attributed to the OER activity.

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Topics: Electrocatalyst (54%), Overpotential (53%), Oxygen evolution (52%) ... show more


54 results found

Journal ArticleDOI: 10.1103/PHYSREVLETT.77.3865
Abstract: Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif

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117,932 Citations

Open accessJournal ArticleDOI: 10.1088/0953-8984/21/39/395502
Paolo Giannozzi1, Stefano Baroni2, Stefano Baroni3, Nicola Bonini4  +37 moreInstitutions (13)
Abstract: QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

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Topics: Quantum ESPRESSO (66%), Espresso (56%)

15,767 Citations

Journal ArticleDOI: 10.1126/SCIENCE.1103197
John A. Turner1Institutions (1)
13 Aug 2004-Science
Abstract: Identifying and building a sustainable energy system are perhaps two of the most critical issues that today's society must address. Replacing our current energy carrier mix with a sustainable fuel is one of the key pieces in that system. Hydrogen as an energy carrier, primarily derived from water, can address issues of sustainability, environmental emissions, and energy security. Issues relating to hydrogen production pathways are addressed here. Future energy systems require money and energy to build. Given that the United States has a finite supply of both, hard decisions must be made about the path forward, and this path must be followed with a sustained and focused effort.

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Topics: Energy security (59%), Energy carrier (57%), Energy engineering (56%) ... show more

3,881 Citations

Journal ArticleDOI: 10.1149/1.1856988
Abstract: Department of Physics, Technical University Munich, D-85748 Garching, GermanyA density functional theory database of hydrogen chemisorption energies on close packed surfaces of a number of transition andnoble metals is presented. The bond energies are used to understand the trends in the exchange current for hydrogen evolution. Avolcano curve is obtained when measured exchange currents are plotted as a function of the calculated hydrogen adsorptionenergies and a simple kinetic model is developed to understand the origin of the volcano. The volcano curve is also consistent withPt being the most efficient electrocatalyst for hydrogen evolution.© 2005 The Electrochemical Society. @DOI: 10.1149/1.1856988# All rights reserved.Manuscript submitted May 10, 2004; revised manuscript received August 12, 2004. Available electronically January 24, 2005.

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Topics: Hydrogen (51%)

2,623 Citations

Open accessJournal ArticleDOI: 10.1039/C3CS60468C
Abstract: Progress in catalysis is driven by society's needs. The development of new electrocatalysts to make renewable and clean fuels from abundant and easily accessible resources is among the most challenging and demanding tasks for today's scientists and engineers. The electrochemical splitting of water into hydrogen and oxygen has been known for over 200 years, but in the last decade and motivated by the perspective of solar hydrogen production, new catalysts made of earth-abundant materials have emerged. Here we present an overview of recent developments in the non-noble metal catalysts for electrochemical hydrogen evolution reaction (HER). Emphasis is given to the nanostructuring of industrially relevant hydrotreating catalysts as potential HER electrocatalysts. The new syntheses and nanostructuring approaches might pave the way for future development of highly efficient catalysts for energy conversion.

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1,520 Citations

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