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Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage

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A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 11560

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Prof. Dr. Shiqi Zhou

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Guest Editor

School of Physics and Electronics, Central South University, Changsha 410083, China
Interests: liquid theory; phase transition; electrostatic interactions in liquids; supercapacitor

Special Issue Information

Dear Colleagues,

Environmentally friendly and sustainable renewable energy resources are urgently needed to cope with global warming and fossil energy shortages. As a result, proficient techniques to convert energy from one form to another and high-quality, large-scale energy storage technology are essential. Supercapacitor utilization has been observed in recent years due to the advancement in energy conversion technologies. Tremendous progress has been made in constructing nanostructured materials to improve the efficiency of electrochemical processes, e.g., energy storage and conversion.

This Special Issue focuses on the latest theoretical, computational, and experimental achievements in electrochemical energy storage and conversion, with an emphasis on nanomaterials that can be exploited for the design of novel electrochemical energy storage and conversion devices. In particular, this issue will consider key issues in this field, such as promoting electrochemical performance, unraveling the underlying fundamental mechanisms, and developing advanced synthesis strategies.

Prof. Dr. Shiqi Zhou
Guest Editor

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Keywords

nanoelectrode materials
nano energy-related electrocatalysis
electrochemical energy conversion and storage
dielectric constant
supercapacitors
ionic liquid
(quantum) capacitance
organic electrolytes
charging dynamics
batteries

Published Papers (6 papers)

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Research

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17 pages, 5841 KiB

Open AccessArticle

Impact of Iodine Electrodeposition on Nanoporous Carbon Electrode Determined by EQCM, XPS and In Situ Raman Spectroscopy

by Harald Fitzek, Martin Sterrer, Daniel Knez, Horst Schranger, Angelina Sarapulova, Sonia Dsoke, Hartmuth Schroettner, Gerald Kothleitner, Bernhard Gollas and Qamar Abbas

Nanomaterials 2023, 13(9), 1545; https://doi.org/10.3390/nano13091545 - 4 May 2023

Cited by 1 | Viewed by 1552

Abstract

The charging of nanoporous carbon via electrodeposition of solid iodine from iodide-based electrolyte is an efficient and ecofriendly method to produce battery cathodes. Here, the interactions at the carbon/iodine interface from first contact with the aqueous electrolyte to the electrochemical polarization conditions in a hybrid cell are investigated by a combination of in situ and ex situ methods. EQCM investigations confirm the flushing out of water from the pores during iodine formation at the positive electrode. XPS of the carbon surface shows irreversible oxidation at the initial electrolyte immersion and to a larger extent during the first few charge/discharge cycles. This leads to the creation of functional groups at the surface while further reactive sites are consumed by iodine, causing a kind of passivation during a stable cycling regime. Two sources of carbon electrode structural modifications during iodine formation in the nanopores have been revealed by in situ Raman spectroscopy, (i) charge transfer and (ii) mechanical strain, both causing reversible changes and thus preventing performance deterioration during the long-term cycling of energy storage devices that use iodine-charged carbon electrodes. Full article

(This article belongs to the Special Issue Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage)

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13 pages, 3416 KiB

Open AccessArticle

Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode

by Gulou Shen, Haoguang Yang, Yongke Hu, Xiaojie Zhang, Feng Zhou, Huaju Li and Kun Hong

Nanomaterials 2023, 13(1), 51; https://doi.org/10.3390/nano13010051 - 22 Dec 2022

Cited by 1 | Viewed by 1100

Abstract

Understanding the influence of surface roughness on the adsorption of ions from an ionic liquids (ILs) mixture is essential for designing supercapacitors. The classical density functional theory (DFT) is applied to investigate the adsorption behavior of ILs mixtures in rough nanopores. The model parameters for each ion are determined by fitting experimental data of pure IL density. The results show that the smaller anions are densely accumulated near the rough surface and are the dominant species at a high positive potential. The exclusion of larger anions is enhanced by roughness at almost all potentials. At negative potential, the surface roughness promotes the adsorption of cations, and the partition coefficient increases with roughness. The partition coefficient of smaller anions is virtually independent of roughness. At positive potential, the surface roughness only promotes the adsorption of smaller anions and raises the partition coefficient. The partition coefficient of smaller anions is far greater than one. The selectivity of smaller anions for rough surfaces is very high and increases with roughness. The surface charge of a more uneven surface is significantly higher (about 30%) at a high potential. Full article

(This article belongs to the Special Issue Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage)

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13 pages, 940 KiB

Open AccessArticle

Capacitive Behavior of Aqueous Electrical Double Layer Based on Dipole Dimer Water Model

by Songming Yang, Youer Deng and Shiqi Zhou

Nanomaterials 2023, 13(1), 16; https://doi.org/10.3390/nano13010016 - 20 Dec 2022

Cited by 3 | Viewed by 1284

Abstract

The aim of the present paper is to investigate the possibility of using the dipole dimer as water model in describing the electrical double layer capacitor capacitance behaviors. Several points are confirmed. First, the use of the dipole dimer water model enables several experimental phenomena of aqueous electrical double layer capacitance to be achievable: suppress the differential capacitance values gravely overestimated by the hard sphere water model and continuum medium water model, respectively; reproduce the negative correlation effect between the differential capacitance and temperature, insensitivity of the differential capacitance to bulk electrolyte concentration, and camel–shaped capacitance–voltage curves; and more quantitatively describe the camel peak position of the capacitance–voltage curve and its dependence on the counter-ion size. Second, we fully illustrate that the electric dipole plays an irreplaceable role in reproducing the above experimentally confirmed capacitance behaviors and the previous hard sphere water model without considering the electric dipole is simply not competent. The novelty of the paper is that it shows the potential of the dipole dimer water model in helping reproduce experimentally verified aqueous electric double layer capacitance behaviors. One can expect to realize this potential by properly selecting parameters such as the dimer site size, neutral interaction, residual dielectric constant, etc. Full article

(This article belongs to the Special Issue Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage)

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14 pages, 3780 KiB

Open AccessArticle

MnO₂-Ir Nanowires: Combining Ultrasmall Nanoparticle Sizes, O-Vacancies, and Low Noble-Metal Loading with Improved Activities towards the Oxygen Reduction Reaction

by Scarllett L. S. de Lima, Fellipe S. Pereira, Roberto B. de Lima, Isabel C. de Freitas, Julio Spadotto, Brian J. Connolly, Jade Barreto, Fernando Stavale, Hector A. Vitorino, Humberto V. Fajardo, Auro A. Tanaka, Marco A. S. Garcia and Anderson G. M. da Silva

Nanomaterials 2022, 12(17), 3039; https://doi.org/10.3390/nano12173039 - 1 Sep 2022

Cited by 10 | Viewed by 2401

Abstract

Although clean energy generation utilizing the Oxygen Reduction Reaction (ORR) can be considered a promising strategy, this approach remains challenging by the dependence on high loadings of noble metals, mainly Platinum (Pt). Therefore, efforts have been directed to develop new and efficient electrocatalysts that could decrease the Pt content (e.g., by nanotechnology tools or alloying) or replace them completely in these systems. The present investigation shows that high catalytic activity can be reached towards the ORR by employing 1.8 ± 0.7 nm Ir nanoparticles (NPs) deposited onto MnO₂ nanowires surface under low Ir loadings (1.2 wt.%). Interestingly, we observed that the MnO₂-Ir nanohybrid presented high catalytic activity for the ORR close to commercial Pt/C (20.0 wt.% of Pt), indicating that it could obtain efficient performance using a simple synthetic procedure. The MnO₂-Ir electrocatalyst also showed improved stability relative to commercial Pt/C, in which only a slight activity loss was observed after 50 reaction cycles. Considering our findings, the superior performance delivered by the MnO₂-Ir nanohybrid may be related to (i) the significant concentration of reduced Mn³⁺ species, leading to increased concentration of oxygen vacancies at its surface; (ii) the presence of strong metal-support interactions (SMSI), in which the electronic effect between MnO_x and Ir may enhance the ORR process; and (iii) the unique structure comprised by Ir ultrasmall sizes at the nanowire surface that enable the exposure of high energy surface/facets, high surface-to-volume ratios, and their uniform dispersion. Full article

(This article belongs to the Special Issue Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage)

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19 pages, 3860 KiB

Open AccessArticle

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

by Shiqi Zhou

Nanomaterials 2022, 12(15), 2534; https://doi.org/10.3390/nano12152534 - 23 Jul 2022

Cited by 4 | Viewed by 1435

Abstract

The classical density functional theory (CDFT) is applied to investigate influences of electrode dielectric constant on specific differential capacitance

C_{d}

and specific energy storage

E

of a cylindrical electrode pore electrical double layer. Throughout all calculations the electrode dielectric constant varies from [...] Read more.

The classical density functional theory (CDFT) is applied to investigate influences of electrode dielectric constant on specific differential capacitance

C_{d}

and specific energy storage

E

of a cylindrical electrode pore electrical double layer. Throughout all calculations the electrode dielectric constant varies from 5, corresponding to a dielectric electrode, to

ε_{w r} =

10⁸ corresponding to a metal electrode. Main findings are summarized as below. (i): By using a far smaller value of the solution relative dielectric constant

ε_{r} = 10

, which matches with the reality of extremely narrow tube, one discloses that a rather high saturation voltage is needed to attain the saturation energy storage in the ultra-small pore. (ii): Use of a realistic low

ε_{r} = 10

value brings two obvious effects. First, influence of bulk electrolyte concentration on the

C_{d}

is rather small except when the electrode potential is around the zero charge potential; influence on the

E

curve is almost unobservable. Second, there remain the

C_{d}

and

E

enhancing effects caused by counter-ion valency rise, but strength of the effects reduces greatly with dropping of the

ε_{r}

value; in contrast, the

C_{d}

and

E

reducing effects coming from the counter-ion size enhancing remain significant enough for the low

ε_{r}

value. (iii) A large value of electrode relative dielectric constant

ε_{r}^{w}

always reduces both the capacitance and energy storage; moreover, the effect of the

ε_{r}^{w}

value gets eventually unobservable for small enough pore when the

ε_{r}^{w}

value is beyond the scope corresponding to dielectric electrode. It is analyzed that the above effects take their rise in the repulsion and attraction on the counter-ions and co-ions caused by the electrode bound charges and a strengthened inter-counter-ion electrostatic repulsion originated in the low

ε_{r}

value. Full article

(This article belongs to the Special Issue Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage)

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Review

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22 pages, 5722 KiB

Open AccessReview

A Review on the Progress of Optoelectronic Devices Based on TiO₂ Thin Films and Nanomaterials

by Shunhao Ge, Dandan Sang, Liangrui Zou, Yu Yao, Chuandong Zhou, Hailong Fu, Hongzhu Xi, Jianchao Fan, Lijian Meng and Cong Wang

Nanomaterials 2023, 13(7), 1141; https://doi.org/10.3390/nano13071141 - 23 Mar 2023

Cited by 14 | Viewed by 3185

Abstract

Titanium dioxide (TiO₂) is a kind of wide-bandgap semiconductor. Nano-TiO₂ devices exhibit size-dependent and novel photoelectric performance due to their quantum limiting effect, high absorption coefficient, high surface-volume ratio, adjustable band gap, etc. Due to their excellent electronic performance, abundant presence, and high cost performance, they are widely used in various application fields such as memory, sensors, and photodiodes. This article provides an overview of the most recent developments in the application of nanostructured TiO₂-based optoelectronic devices. Various complex devices are considered, such as sensors, photodetectors, light-emitting diodes (LEDs), storage applications, and field-effect transistors (FETs). This review of recent discoveries in TiO₂-based optoelectronic devices, along with summary reviews and predictions, has important implications for the development of transitional metal oxides in optoelectronic applications for researchers. Full article

(This article belongs to the Special Issue Theoretical, Computational, and Experimental Advances in Nanostructures for Energy Conversion and Storage)

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