Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

Legrain, Fleur; Malyi, Oleksandr I.; Manzhos, Sergei

doi:10.1016/j.jpowsour.2014.12.058

Cited by 85 publications

(92 citation statements)

References 62 publications

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“…One of the most attractive characteristics of the 2D materials is related to their potential for integration and fabrication of heterostructures 28,29 with tuneable properties. Because of experimental complexities at nanoscale, theoretical investigations can be used as an alternative to evaluate the application prospect of the 2D materials [30][31][32][33][34][35][36][37][38] . This study therefore aims to explore the applicability of borophene for Ca, Mg, Na or Li ions storage using first-principles density functional theory calculations.…”

Section: Introductionmentioning

confidence: 99%

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Mortazavi

Dianat

Rahaman

et al. 2016

Journal of Power Sources

223

122

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Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg, Na or Li atoms with single-layer and free-standing borophene. We first identified the most stable binding sites and their corresponding binding energies as well and then we gradually increased the ions concentration. Our calculations predict strong binding energies of around 4.03 eV, 2.09 eV, 2.92 eV and 3.28 eV between the borophene substrate and Ca, Mg, Na or Li ions, respectively. We found that the binding energy generally decreases by increasing the ions content. Using the Bader charge analysis, we evaluate the charge transfer between the adatoms and the borophene sheet. Our investigation proposes the borophene as a 2D material with a remarkably high capacity of around 800 mAh/g, 1960 mAh/g, 1380 mAh/g and 1720 mAh/g for Ca, Mg, Na or Li ions storage, respectively. This study can be useful for the possible application of borophene for the rechargeable ion batteries.

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Section: Introductionmentioning

confidence: 99%

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Mortazavi

Dianat

Rahaman

et al. 2016

Journal of Power Sources

223

122

View full text Add to dashboard Cite

show abstract

“…[14], where bases tuned in this way were used, as well as with available plane wave results [12,59,60]. This strategy was then used by us to build the basis sets for studies of Sn and TiO 2 where we also achieved good agreement between our results obtained with DZP bases and our, or others', plane wave calculations [21][22][23]28].…”

Section: Interactions Of LI Na K and Mg With Monoelemental Group Imentioning

confidence: 65%

“…Some of these studies considered for the first time phononic effects on lithiation, sodiation, and magnesiation, and effects on voltage of doping. While most of these studies helped explain the mechanism and parameters of performance which had already been observed experimentally, some of them predicted electrochemical activity before it was confirmed experimentally, for example, the recently confirmed sodiation of amorphous silicon [20,38] or voltages achieved with magnesiated TiO 2 [22,39]. Some of the calculations we performed and review below still await experimental confirmation such as our prediction of significantly enhanced insertion energetics by p-doping.…”

Section: This Reviewmentioning

confidence: 76%

“…Here, we only introduce key computed quantities which are important for a material's performance as an active electrode material and which are discussed in Sections 2 and 3. To analyze the thermodynamics of interaction of a potential electrode material with Li, Na, K, Mg, or Al, we use the binding energy E b (n) of n of these atoms to the active material, which is effectively the defect formation energy (E f , which is the term used in many studies [11][12][13]15,16,[19][20][21][22][23][24][25]). It is computed as:…”

Section: Key Computed Quantitiesmentioning

confidence: 99%

“…We have produced the first comparative computational study [22] of Li, Na, and Mg interaction with four phases of titania which are intensely studied by experimentalists as potential electrode materials: anatase, rutile, (B), and amorphous TiO2 [39,[100][101][102][103][104][105][106][107][108][109][110][111][112]. Interaction energies were mapped for the first time among the three types of inserted metal atoms and four phases.…”

Section: Mapping LI Na and Mg Insertion Energies Among Different Phmentioning

confidence: 99%

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Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

2017

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Rational design of active electrode materials is important for the development of advanced lithium and post-lithium batteries. Ab initio modeling can provide mechanistic understanding of the performance of prospective materials and guide design. We review our recent comparative ab initio studies of lithium, sodium, potassium, magnesium, and aluminum interactions with different phases of several actively experimentally studied electrode materials, including monoelemental materials carbon, silicon, tin, and germanium, oxides TiO 2 and V x O y as well as sulphur-based spinels MS 2 (M = transition metal). These studies are unique in that they provided reliable comparisons, i.e., at the same level of theory and using the same computational parameters, among different materials and among Li, Na, K, Mg, and Al. Specifically, insertion energetics (related to the electrode voltage) and diffusion barriers (related to rate capability), as well as phononic effects, are compared. These studies facilitate identification of phases most suitable as anode or cathode for different types of batteries. We highlight the possibility of increasing the voltage, or enabling electrochemical activity, by amorphization and p-doping, of rational choice of phases of oxides to maximize the insertion potential of Li, Na, K, Mg, Al, as well as of rational choice of the optimum sulfur-based spinel for Mg and Al insertion, based on ab initio calculations. Some methodological issues are also addressed, including construction of effective localized basis sets, applications of Hubbard correction, generation of amorphous structures, and the use of a posteriori dispersion corrections.

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Oxygen Vacancies Evoked Blue TiO₂(B) Nanobelts with Efficiency Enhancement in Sodium Storage Behaviors

Zhang

Ding

Foster

et al. 2017

Adv Funct Materials

217

167

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Oxygen vacancies (OVs) dominate the physical and chemical properties of metal oxides, which play crucial roles in the various fields of applications. Density functional theory calculations show the introduction of OVs in TiO2(B) gives rise to better electrical conductivity and lower energy barrier of sodiation. Here, OVs evoked blue TiO2(B) (termed as B‐TiO2(B)) nanobelts are successfully designed upon the basis of electronically coupled conductive polymers to TiO2, which is confirmed by electron paramagnetic resonance and X‐ray photoelectron spectroscopy. The superiorities of OVs with the aid of carbon encapsulation lead to higher capacity (210.5 mAh g−1 (B‐TiO2(B)) vs 102.7 mAh g−1 (W‐TiO2(B)) at 0.5 C) and remarkable long‐term cyclability (the retention of 94.4% at a high rate of 10 C after 5000 times). In situ X‐ray diffractometer analysis spectra also confirm that an enlarged interlayer spacing stimulated by OVs is beneficial to accommodate insertion and removal of sodium ions to accelerate storage kinetics and preserve its original crystal structure. The work highlights that injecting OVs into metal oxides along with carbon coating is an effective strategy for improving capacity and cyclability performances in other metal oxide based electrochemical energy systems.

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Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

Cited by 85 publications

References 62 publications

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

Oxygen Vacancies Evoked Blue TiO₂(B) Nanobelts with Efficiency Enhancement in Sodium Storage Behaviors

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Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

Cited by 85 publications

References 62 publications

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

Oxygen Vacancies Evoked Blue TiO2(B) Nanobelts with Efficiency Enhancement in Sodium Storage Behaviors

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Product

Resources

About

Oxygen Vacancies Evoked Blue TiO₂(B) Nanobelts with Efficiency Enhancement in Sodium Storage Behaviors