| 1. |
- Abbas, Ghulam, et al.
(författare)
-
Quasi Three-Dimensional Tetragonal SiC Polymorphs as Efficient Anodes for Sodium-Ion Batteries
- 2023
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 6:17, s. 8976-8988
-
Tidskriftsartikel (refereegranskat)abstract
- In the present work, we investigate, for the first time, quasi 3D porous tetragonal silicon–carbon polymorphs t(SiC)12 and t(SiC)20 on the basis of first-principles density functional theory calculations. The structural design of these q3-t(SiC)12 and q3-t(SiC)20 polymorphs follows an intuitive rational approach based on armchair nanotubes of a tetragonal SiC monolayer where C–C and Si–Si bonds are arranged in a paired configuration for retaining a 1:1 ratio of the two elements. Our calculations uncover that q3-t(SiC)12 and q3-t(SiC)20 polymorphs are thermally, dynamically, and mechanically stable with this lattice framework. The results demonstrate that the smaller polymorph q3-t(SiC)12 shows a small band gap (∼0.59 eV), while the larger polymorph of q3-t(SiC)20 displays a Dirac nodal line semimetal. Moreover, the 1D channels are favorable for accommodating Na ions with excellent (>300 mAh g–1) reversible theoretical capacities. Thus confirming potential suitability of the two porous polymorphs with an appropriate average voltage and vanishingly small volume change (<6%) as anodes for Na-ion batteries.
|
|
| 2. |
- Afroz, Laila, et al.
(författare)
-
Nanocomposite Catalyst (1 – x)NiO-xCuO/yGDC for Biogas Fueled Solid Oxide Fuel Cells
- 2023
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 6:21, s. 10918-10928
-
Tidskriftsartikel (refereegranskat)abstract
- The composites of Ni–Cu oxides with gadolinium doped ceria (GDC) are emerging as highly proficient anode catalysts, owing to their remarkable performance for solid oxide fuel cells operated with biogas. In this context, the nanocomposite catalysts (1 – x)NiO-xCuO/yGDC (x = 0.2–0.8; y = 1,1.3) are synthesized using a solid-state reaction route. The cubic and monoclinic structures are observed for NiO and CuO phases, respectively, while CeO2 showed cubic fluorite structure. The scanning electron microscopic images revealed a rise in the particle size with an increase in the copper and GDC concentration. The optical band gap values are calculated in the range 2.82–2.33 eV from UV–visible analysis. The Raman spectra confirmed the presence of vibration modes of CeO2 and NiO. The electrical conductivity of the nanocomposite anodes is increased as the concentration of copper and GDC increased and reached at 9.48 S cm–1 for 0.2NiO-0.8CuO/1.3GDC composition at 650 °C. The electrochemical performance of (1 – x)NiO-xCuO/yGDC (x = 0.2–0.8; y = 1,1.3)-based fuel cells is investigated with biogas fuel at 650 °C. Among all of the as-synthesized anodes, the fuel cell with composition 0.2NiO-0.8CuO/1.3GDC showed the best performance, such as an open circuit voltage of 0.84 V and peak power density of 72 mW cm–2. However, from these findings, it can be inferred that among all other compositions, the 0.2NiO-0.8CuO/1.3GDC anode is a superior combination for the high electrochemical performance of solid oxide fuel cells fueled with biogas.
|
|
| 3. |
- Ahmad, Shargeel, et al.
(författare)
-
Photon Up-Conversion via Epitaxial Surface-Supported Metal-Organic Framework Thin Films with Enhanced Photocurrent
- 2018
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 1:2, s. 249-253
-
Tidskriftsartikel (refereegranskat)abstract
- We report a new triplet-triplet annihilation photon up-conversion (TTA-UC) system using an epitaxial Zn-perylene surface-supported metal-organic framework (SURMOF) grown on metal oxide surface as "emitter", and a platinum octaethylporphyrin (PtOEP) as "sensitizer" in [Co(bpy)(3)](2+/3+) acetonitrile solution. It has been demonstrated that the photocurrent can be significantly enhanced relative to epitaxial Zn-perylene SURMOF due to the TTA-UC mechanism. This initial result holds promising applications toward SURMOF-based solar energy conversion devices.
|
|
| 4. |
- Aktekin, Burak, et al.
(författare)
-
Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-y (LNMO) : In Situ Neutron Diffraction and Performance in Li Ion Full Cells
- 2019
-
Ingår i: ACS Applied Energy Materials. - : AMER CHEMICAL SOC. - 2574-0962. ; 2:5, s. 3323-3335
-
Tidskriftsartikel (refereegranskat)abstract
- Lithium ion cells utilizing LiNi0.5Mn1.5O4 (LNMO) as the positive electrode are prone to fast capacity fading, especially when operated in full cells and at elevated temperatures. The crystal structure of LNMO can adopt a P4(3)32 (cation-ordered) or Fd (3) over barm (disordered) arrangement, and the fading rate of cells is usually mitigated when samples possess the latter structure. However, synthesis conditions leading to disordering also lead to oxygen deficiencies and rock-salt impurities and as a result generate Mn3+. In this study, in situ neutron diffraction was performed on disordered and slightly Mn-rich LNMO samples to follow cation ordering-disordering transformations during heating and cooling. The study shows for the first time that there is not a direct connection between oxygen release and cation disordering, as cation disordering is observed to start prior to oxygen release when the samples are heated in a pure oxygen atmosphere. This result demonstrates that it is possible to tune disordering in LNMO without inducing oxygen deficiencies or forming the rock-salt impurity phase. In the second part of the study, electrochemical testing of samples with different degrees of ordering and oxygen content has been performed in LNMO vertical bar vertical bar LTO (Li4Ti5O12) full cells. The disordered sample exhibits better performance, as has been reported in other studies; however, we observe that all cells behave similarly during the initial period of cycling even when discharged at a 10 C rate, while differences arise only after a period of cycling. Additionally, the differences in fading rate were observed to be time-dependent rather than dependent on the number of cycles. This performance degradation is believed to be related to instabilities in LNMO at higher voltages, that is, in its lower lithiation states. Therefore, it is suggested that future studies should target the individual effects of ordering and oxygen content. It is also suggested that more emphasis during electrochemical testing should be placed on the stability of samples in their delithiated state.
|
|
| 5. |
- Aktekin, Burak, et al.
(författare)
-
Concentrated LiFSI-€“Ethylene Carbonate Electrolytes and Their Compatibility with High-Capacity and High-Voltage Electrodes
- 2022
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 5:1, s. 585-595
-
Tidskriftsartikel (refereegranskat)abstract
- The unusual physical and chemical properties of electrolytes with excessive salt contents have resulted in rising interest in highly concentrated electrolytes, especially for their application in batteries. Here, we report strikingly good electrochemical performance in terms of conductivity and stability for a binary electrolyte system, consisting of lithium bis(fluorosulfonyl)imide (LiFSI) salt and ethylene carbonate (EC) solvent. The electrolyte is explored for different cell configurations spanning both high-capacity and high-voltage electrodes, which are well known for incompatibilities with conventional electrolyte systems: Li metal, Si/graphite composites, LiNi0.33Mn0.33Co0.33O2 (NMC111), and LiNi0.5Mn1.5O4 (LNMO). As compared to a LiTFSI counterpart as well as a common LP40 electrolyte, it is seen that the LiFSI:EC electrolyte system is superior in Li-metal–Si/graphite cells. Moreover, in the absence of Li metal, it is possible to use highly concentrated electrolytes (e.g., 1:2 salt:solvent molar ratio), and a considerable improvement on the electrochemical performance of NMC111-Si/graphite cells was achieved with the LiFSI:EC 1:2 electrolyte both at the room temperature and elevated temperature (55 °C). Surface characterization with scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) showed the presence of thicker surface film formation with the LiFSI-based electrolyte as compared to the reference electrolyte (LP40) for both positive and negative electrodes, indicating better passivation ability of such surface films during extended cycling. Despite displaying good stability with the NMC111 positive electrode, the LiFSI-based electrolyte showed less compatibility with the high-voltage spinel LNMO electrode (4.7 V vs Li+/Li).
|
|
| 6. |
- Aktekin, Burak, et al.
(författare)
-
How Mn/Ni Ordering Controls Electrochemical Performance in High-Voltage Spinel LiNi0.44Mn1.56O4 with Fixed Oxygen Content
- 2020
-
Ingår i: ACS Applied Energy Materials. - : AMER CHEMICAL SOC. - 2574-0962. ; 3:6, s. 6001-6013
-
Tidskriftsartikel (refereegranskat)abstract
- The crystal structure of LiNi0.5O4 (LNMO) can adopt either low-symmetry ordered (Fd (3) over barm) or high-symmetry disordered (P4(3)32) space group depending on the synthesis conditions. A majority of published studies agree on superior electrochemical performance of disordered LNMO, but the underlying reasons for improvement remain unclear due to the fact that different thermal history of the samples affects other material properties such as oxygen content and particle morphology. In this study, ordered and disordered samples were prepared with a new strategy that renders samples with identical properties apart from their cation ordering degree. This was achieved by heat treatment of powders under pure oxygen atmosphere at high temperature with a final annealing step at 710 degrees C for both samples, followed by slow or fast cooling. Electrochemical testing showed that cation disordering improves the stability of material in charged (delithiated) state and mitigates the impedance rise in LNMO parallel to LTO (Li4Ti5O12) and LNMO parallel to Li cells. Through X-ray photoelectron spectroscopy (XPS), thicker surface films were observed on the ordered material, indicating more electrolyte side reactions. The ordered samples also showed significant changes in the Ni 2p XPS spectra, while the generation of ligand (oxygen) holes was observed in the Ni-O environment for both samples using X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). Moreover, high-resolution transmission electron microscopy (HRTEM) images indicated that the ordered samples show a decrease in ordering near the particle surface after cycling and a tendency toward rock-salt-like phase transformations. These results show that the structural arrangement of Mn/Ni (alone) has an effect on the surface and "nearsurface" properties of LNMO, particularly in delithiated state, which is likely connected to the bulk electronic properties of this electrode material.
|
|
| 7. |
- Ali, Amjad, et al.
(författare)
-
Effect of Manganese Catalysts on the Performance of Anodes in Direct Carbon Fuel Cells
- 2022
-
Ingår i: ACS Applied Energy Materials. - : AMER CHEMICAL SOC. - 2574-0962. ; 5:6, s. 6878-6885
-
Tidskriftsartikel (refereegranskat)abstract
- The efficiency of direct carbon fuel cells is higher than that of solid oxide fuel cells. The direct carbon fuel cell transforms chemical energy into electrical energy. In this work, the La0.4Sr0.6MnxTi1-xO3-delta (x = 0.02, 0.04, 0.06, 0.08) anode material has been synthesized by the combustion method to examine the device performance. X-ray analysis confirmed the single-perovskite cubic structure with an average crystalline size of 80 nm. An electrical conductivity of 2.1 S cm-1 and fuel cell performance of 100 mW cm-2 at 600 degrees C are measured with sub-bituminous fuel. Theoretical results describe the minor contribution of manganese (Mn) in the valence band and the major one in the conduction band, and with minimum energy, the Mn electrons may jump in the conduction band. Moreover, density functional theory confirmed that with an increase in the Mn concentration, Mn and Ti energy states appear at the Fermi level, which reveals that the conductivity of the compound has improved, agreeing with the experimental results that the Mn concentration led to the enhancement of the conductivity.
|
|
| 8. |
- Ali, Amjad, et al.
(författare)
-
Electrochemical Analysis of a Titanate-Based Anode for Direct Carbon Fuel Cells
- 2020
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 3:9, s. 9182-9189
-
Tidskriftsartikel (refereegranskat)abstract
- The grand challenge in the commercialization of direct carbon fuel cell (DCFC) technology is the development of a cost-effective and thermally stable material, which facilitates fast ionic and electronic conduction and exhibits good resistance for carbon deposition at electrodes. Titanate-based materials have high ionic and electronic conductivity at higher temperature. Perovskite anodes based on titanate and transition metals show a good catalytic activity for hydrocarbon fuels. Therefore, perovskite materials, based on lanthanum strontium and copper titanate La0.4Sr0.6CuxTi1-3O3-delta (x = 0.02, 0.04, 0.06, and 0.08), were synthesized using the sol-gel method and examined as anodes for DCFCs. The powders were analyzed using various characterization techniques. X-ray diffraction shows that the material has a cubic perovskite structure. The conductivity of the synthesized powder LS8CT was found to be 4.21 Scm(-1) at 600 degrees C. The button cell developed using LS8CT exhibits a performance of 61mWcm 72. at 600 degrees C. The computational study using the Wien2k code has been performed, which shows that the Fermi level is at nonzero density of states (DOS) and reveals that the compound is metallic in nature. Therefore, no forbidden region occurs between the maxima of the valence band and minima of the conduction band. Results of DOS confirm the metallic nature of the compound. On the basis of theoretical and experimental studies, it can be depicted that substitution of Cu in La0.3Sr0.7TiO3 increases the conductivity. Therefore, a La0.4Sr0.6CuxTi1-xO3-delta perovskite material can be used as an anode for DCFCs.
|
|
| 9. |
- Alkadir Abdulahi, Birhan, 1985, et al.
(författare)
-
Open-Circuit Voltage Modulations on All-Polymer Solar Cells by Side Chain Engineering on 4,8-Di(thiophen-2-yl)benzo[1,2- b:4,5- b′]dithiophene-Based Donor Polymers
- 2018
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 1:6, s. 2918-2926
-
Tidskriftsartikel (refereegranskat)abstract
- In recent years, all-polymer solar cells (all-PSCs), incorporating active layers based on blends of electron-donor (D) and acceptor (A) polymers, have drawn attention because of the advantages they hold in the flexibility of choosing the D:A combinations to modulate their energy levels and to improve their overall open-circuit voltages (V oc ) and power conversion efficiencies (PCE)s. V oc is one of the key parameters for the determination of the PCEs of PSCs. In this work, we synthesized six donor polymers with three different side chains appended to the 4,8-di(thiophen-2-yl)benzo[1,2-b:4,5-b′]dithiophene (BDT) units. By substituting carbon with sulfur and silicon atoms at the 5-position of the thiophenes attached to the BDT units, the highest occupied molecular orbital (HOMO) levels of the donor polymers could be successfully lowered. As anticipated, the V oc values of the resulting all-PSCs increased along with the lowering of the HOMO levels of the donor polymers. Among the six all-PSCs, the PBDT-BDD:PNDI-T10 all-PSC realized a balance between the photovoltage and photocurrent, where a decent PCE of 5.6% was obtained with a V oc of 0.9 V and a photocurrent of 10.5 mA/cm 2 .
|
|
| 10. |
- Andersson, Rassmus, et al.
(författare)
-
Designing Polyurethane Solid Polymer Electrolytes for High-Temperature Lithium Metal Batteries
- 2022
-
Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 5:1, s. 407-418
-
Tidskriftsartikel (refereegranskat)abstract
- Potentially high-performance lithium metal cells in extreme high-temperature electrochemical environments is a challenging but attractive battery concept that requires stable and robust electrolytes to avoid severely limiting lifetimes of the cells. Here, the properties of tailored polyester and polycarbonate diols as the soft segments in polyurethanes are investigated and electrochemically evaluated for use as solid polymer electrolytes in lithium metal batteries. The polyurethanes demonstrate high mechanical stability against deformation at low flow rates and moreover at temperatures up above 100 degrees C, enabled by the hard urethane segments. The results further indicate transferrable ion transport properties of the pure polymers when incorporated as the soft segments in the polyurethanes, offering designing opportunities of the polyurethane by tuning the soft segment ratio and composition. Long-term electrochemical cycling of polyurethane-containing cells in lithium metal batteries at 80 degrees C proves the stability at elevated temperatures as well as the compatibility with lithium metal with stable cycling maintained after 2000 cycles.
|
|
