Theoretical Study on Hydrazine Chemisorption on Transition Metal Surfaces

Agusta, Mohammad Kemal; Kasai, Hideaki

doi:10.1143/jpsj.81.124705

Cited by 12 publications

(2 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Also, OH − is believed to preferentially adsorb onto Ni surface in alkaline electrolyte presence hydrazine due to adsorption energy of OH − onto the Ni surface is lower than that of hydrazine. [26][27][28] We tried specific calculation of adsorption structure using DFT first principle calculation to consider mentioned above hypothesis. DFT calculation.-DFT calculation was used to examine the cause of catalytic activity of NiO for hydrazine oxidation.…”

Section: Resultsmentioning

confidence: 99%

Mechanism Study of Hydrazine Electrooxidation Reaction on Nickel Oxide Surface in Alkaline Electrolyte by In Situ XAFS

Sakamoto¹,

Kishi²,

Yamaguchi³

et al. 2016

J. Electrochem. Soc.

View full text Add to dashboard Cite

This study introduces a new insight on the mechanism of selective electrooxidation of hydrazine in alkaline media. The catalytic process takes place on nickel oxide surface of a Ni oxide nano-particle decorated carbon support (NiO/C). The catalyst was synthesized by wet impregnation and a liquid reduction procedure followed by thermal annealing. In-situ X-ray absorption fine structure (XAFS) spectroscopy was used to investigate the reaction mechanism for hydrazine electrooxidation on NiO surface. The spectra of X-ray absorption near-edge structure (XANES) of Ni K-edge indicated that adsorption of OH − on Ni site during the hydrazine electrooxidation reaction. Density functional theory (DFT) calculations were used to elucidate and suggest the mechanism of the electrooxidation and specifically propose the localization of electron density from OH − to 3d orbital of Ni in NiO. It is found that the accessibility of Ni atomic sites in NiO structure is critical for hydrazine electrooxidation. Based on this study, we propose a possible reaction mechanism for selective hydrazine electrooxidation to water and nitrogen taking place on NiO surface as it is applicable to direct hydrazine alkaline membrane fuel cells. Diversification of fuel is important to enhance the versatility of fuel cells as viable power devices for the next generation. Liquid fuel such as methanol, ethanol, borohydride, formic acid, 2-propanol, dimethyl ether and hydrazine are liquid chemical substances that include hydrogen and are considered an energy source in which hydrogen is an electron carrier. The advantages of liquid fuels include, but are not limited to high energy density and ease of handling at both the energy supply and demand sides. In the case of liquid fuel, simple/existing infrastructure, such as conventional petrol stations, is sufficient as for fuel supply, and while the geographic and temporal gap between energy supply and receipt are being filled this would allow to concentrate and leveraging off energy contribution to the expansion of and market penetration of fuel cell technology.Direct hydrazine hydrate fuel cells (DHFCs) utilizing an anion exchange membrane have recently attracted attention as a clean power device. Hydrazine contains no carbon and excretes harmless nitrogen and water by theoretical electroreaction and non-platinum group metal (PGM) catalysts such as Fe, Co, and Ni. These catalysts have been demonstrated for both the anode and cathode electrodes as shown Fig. 1a. The fuel cell vehicle equipped with no PGM as catalysts was demonstrated at SPring-8 in 2013. We believe this demonstration of DHFCs as a power device contributes to the reduction of CO 2 emissions and begins to address the fossil fuel resource problem. If zero CO 2 emission fuel cell vehicles (FCVs), are to be deployed using carbon-free liquid fuel, the emissions of CO 2 would be associated only with the liquid fuel manufacturing facility side and the measures of reduction of CO 2 emission by the transportation sector are would be supported by the depl...

show abstract

Section: Resultsmentioning

confidence: 99%

Mechanism Study of Hydrazine Electrooxidation Reaction on Nickel Oxide Surface in Alkaline Electrolyte by In Situ XAFS

Sakamoto¹,

Kishi²,

Yamaguchi³

et al. 2016

J. Electrochem. Soc.

View full text Add to dashboard Cite

show abstract

“…This leads to the development of novel materials in the field of nanotechnology where advances in material science provide improvement in areas such as solar cells, nanofibers, sensors and ultralight materials. Some recent applications of CMD ® are on fuel cell technology related to finding potential alternatives to the very expensive platinum commonly used as a catalyst at the electrodes of the fuel ECS Transactions, 53 (37) 1-6 (2013) cell using bio-inspired materials such as porphyrin-based materials (6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17), and other novel materials (18)(19)(20)(21)(22)(23)(24)(25); and studies on the role and advantage of inducing spin polarization and controlling the dynamics of the reaction partners (26)(27).…”

Section: Computational Materials Designmentioning

confidence: 99%

Development of Novel Materials through Computational Materials Design (CMD^®)

2013

View full text Add to dashboard Cite

COMPUTATIONAL MATERIALS DESIGN (CMD®) has been proven to be a powerful tool to develop novel materials that suites the necessities of modern technological advancement. In this article, the development of CMD® through time will be discussed as exemplified by different quantum calculations that served as a benchmark for materials design. Some relevant findings and applications that have been fully realized with the aid of methodologies incorporated in CMD® will also be discussed.

show abstract

Development Trends on Nickel‐Based Electrocatalysts for Direct Hydrazine Fuel Cells

2020

View full text Add to dashboard Cite

Low temperature hydrazine fuel cells have been advocated as potential energy carriers by virtue of their exceptional power densities and carbon free containing byproducts. However, the large‐scale application of these renewable energy systems has been extremely inhibited by the insufficient performance and high cost of the state‐of‐art platinum (Pt) catalysts. To pursue better activity, electrocatalysts must demonstrate low operating overpotentials and high tolerances to poisoning species, which are critical factors for increasing the energy conversion efficiency. Despite the tremendous progress of Pt‐based catalysts, controlling sluggish kinetics on microscopic surfaces is still a serious issue because the accumulation of reaction product slugs onto surface may impede the liquid fuel transport to catalytic sites, resulting in a low activity. Thus, the development of earth abundant electrocatalysts with an improved activity is unambiguously a principal requirement. In this review, recent trends in the rational design and synthesis of Ni‐based electrocatalysts with various compositions for hydrazine oxidation reaction (HzOR) are summarized. In particular, development of multicomponent compounds and employment of Ni‐based materials for HzOR are demonstrated to be effective approaches from tuning the electrochemical performance of Ni‐based catalyst materials. Moreover, some potential challenges and prospects are deliberated to further advance the improvement of Ni‐based materials for effective HzOR.

show abstract

Theoretical Study on Hydrazine Chemisorption on Transition Metal Surfaces

Cited by 12 publications

References 44 publications

Mechanism Study of Hydrazine Electrooxidation Reaction on Nickel Oxide Surface in Alkaline Electrolyte by In Situ XAFS

Mechanism Study of Hydrazine Electrooxidation Reaction on Nickel Oxide Surface in Alkaline Electrolyte by In Situ XAFS

Development of Novel Materials through Computational Materials Design (CMD^®)

Development Trends on Nickel‐Based Electrocatalysts for Direct Hydrazine Fuel Cells

Contact Info

Product

Resources

About

Theoretical Study on Hydrazine Chemisorption on Transition Metal Surfaces

Cited by 12 publications

References 44 publications

Mechanism Study of Hydrazine Electrooxidation Reaction on Nickel Oxide Surface in Alkaline Electrolyte by In Situ XAFS

Mechanism Study of Hydrazine Electrooxidation Reaction on Nickel Oxide Surface in Alkaline Electrolyte by In Situ XAFS

Development of Novel Materials through Computational Materials Design (CMD®)

Development Trends on Nickel‐Based Electrocatalysts for Direct Hydrazine Fuel Cells

Contact Info

Product

Resources

About

Development of Novel Materials through Computational Materials Design (CMD^®)