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Chunli Wu ◽  
Xiaohao Dong ◽  
Lan Wang ◽  
Lei Zhang ◽  
Xiaotong Liu

Abstract In order to improve the visible light catalytic activity of titanium dioxide (TiO2) and ensure its long-term stability on the surface of concrete, an N-TiO2/SiO2 composite was prepared using tetrabutyl titanate, nitric acid, and modified SiO2 nanospheres as the precursors by a solvothermal method. The effect of nitric acid on the phase composition, morphology and photoelectric properties of the synthesized photocatalytic composites was systematically studied by various characterization methods. The results show that the optimum nitric acid/butyl titanate volume ratio is 1/6. The nitrogen-doped TiO2 nanoparticles were uniformly dispersed on the surface of spherical SiO2 with a diameter of 200 nm. The degradation rate of simulated pollutants (RhB) with pH 5 and 7 exceeded 95% within 30 minutes and the catalytic effect remained excellent after five repetitions without much weakening. The excellent visible photocatalytic performance can be attributed to the doping of N replacing part of the oxygen atoms in TiO2, forming the energy level of N 2p at the O 2p energy level and reducing the TiO2 energy band gap to 2.99 eV. At the same time, the better dispersion of N-TiO2/SiO2 prepared by this new synthesis method also plays an important role in the improvement of visible light photocatalytic activity.

2022 ◽  
nambury surendra babu ◽  
Irene Octavian Riwa

Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). DFT and TD/DFT with the B3LYP/6-311G basis set used for all calculations. The ground state geometry, frontier molecular orbital (FMO), photoelectric properties and reorganization energies and the absorption spectra were investigated. The energy levels of HOMO and LUMO orbitals were calculated for HTM1-HTM9, compared to all of the compounds under investigation and the spiro-OMeTAD, HTM 8 has the lowest HOMO energy level, indicating a favourable overlap with the MAPbI3 perovskite active layer.

Farzad Taghizadeh-Hesary ◽  
Hassan Akbari ◽  
Moslem Bahadori

Like living organisms, cancer cells require energy to survive and interact with their environment. Recently, investigators demonstrated that cancer cells can hijack mitochondria from immune cells. This behavior sheds light on a pivotal piece in the puzzle of cancer, the ‘dependence’. This article illustrates how new, functional mitochondria help cancer cells to survive in the harsh tumor microenvironment, evade immune cells, and improve their malignancy. Finally, we will discuss how blocking the routes supplying energy for cancer cells can improve the treatment outcomes of radiotherapy, chemotherapy, and immunotherapy. This article provides a new theory in oncology, the ‘energy battle’ between cancer and immune cells. It alludes each party with a higher energy level can be the winner. This theory explains cancer biogenesis and provides novel insights to improve treatment outcomes.

2022 ◽  
Vol 1049 ◽  
pp. 180-185
Viktor Mavrinskii ◽  
Evgeniy A. Belenkov

Calculations of the structural and energy parameters, band structure and density of electronic states of new structural varieties of graphyne have been performed by the density functional theory method. The initial structure of the nine polymorphs was theoretically constructed on the basis of the 5-7a graphene layer. As a result of the calculations, the structure of only five graphyne layers was found to be stable: α-L5-7a, β1-L5-7a, β2-L5-7a, β3-L5-7a and β4-L5-7a. The structure of layers γ1-L5-7a, γ2-L5-7a, and γ3-L5-7a is transformed into the structure of graphene layers by geometric optimization, and the graphyne layer γ4-L5-7a is transformed sp+sp2 layer L3-6-13. The sublimation energy of the stable graphyne polymorphs varies from 6.66 to 6.78 eV/atom. The density of electronic states at the Fermi energy level for all α-L5-7a and β-L5-7a layers of graphyne is different from zero, so the new graphyne polymorphs should have metallic properties.

2022 ◽  
Maria Storm Thomsen ◽  
Andy Sode Anker ◽  
Laura Kacenauskaite ◽  
Thomas Just Sørensen

Our theoretical treatment of electronic structure in coordination complexes often rests on assumptions of symmetry. Experiments rarely provide fully symmetric systems to study. In solution, fluctuation in solvation, variations in conformation, and even changes in constitution occur and complicates the picture. In crystals, lattice distortion, energy transfer, and phonon quenching is in play, but we are able to have distinct symmetries. Yet the question remains: How is the real symmetry in a crystal compared to ideal symmetries? Moreover, at what level of detail do we need to study a system to determine, if the electronic structure behaves as if it has ideal symmetry? Here, we have revisited the Continues Shape Measurement (CShM) approach developed by Ruiz-Martínez and Alvarez to evaluate the structure of ten-coordinated europium(III) ions in a K5Na[Eu2(SO4)6] structure. By comparing the result of the symmetry deviation analysis to luminescence data, we are able to show the effect of small deviations from ideal symmetry. We suggest using a symmetry deviation value, σideal, determined by using our updated approach to Continues Shape Measurements, where we also align the structure via our AlignIt code. AlignIt includes normalization and relative orientation in the symmetry comparison, and by combining the calculated values with the experimentally determined energy level splitting, we were able create the first point on a scale that can show how close to ideal an experimental structure actually is.

2022 ◽  
Vol 13 (1) ◽  
Moohyun Kim ◽  
Byoung-Hwa Kwon ◽  
Chul Woong Joo ◽  
Myeong Seon Cho ◽  
Hanhwi Jang ◽  

AbstractMetal oxides are intensively used for multilayered optoelectronic devices such as organic light-emitting diodes (OLEDs). Many approaches have been explored to improve device performance by engineering electrical properties. However, conventional methods cannot enable both energy level manipulation and conductivity enhancement for achieving optimum energy band configurations. Here, we introduce a metal oxide charge transfer complex (NiO:MoO3-complex), which is composed of few-nm-size MoO3 domains embedded in NiO matrices, as a highly tunable carrier injection material. Charge transfer at the finely dispersed interfaces of NiO and MoO3 throughout the entire film enables effective energy level modulation over a wide work function range of 4.47 – 6.34 eV along with enhanced electrical conductivity. The high performance of NiO:MoO3-complex is confirmed by achieving 189% improved current efficiency compared to that of MoO3-based green OLEDs and also an external quantum efficiency of 17% when applied to blue OLEDs, which is superior to 1,4,5,8,9,11-hexaazatriphenylene-hexacarbonitrile-based conventional devices.

Polymers ◽  
2022 ◽  
Vol 14 (2) ◽  
pp. 269
Antonio J. Paleo ◽  
Beate Krause ◽  
Maria F. Cerqueira ◽  
Enrique Muñoz ◽  
Petra Pötschke ◽  

The temperature dependent electrical conductivity σ (T) and thermopower (Seebeck coefficient) S (T) from 303.15 K (30 °C) to 373.15 K (100 °C) of an as-received commercial n-type vapour grown carbon nanofibre (CNF) powder and its melt-mixed polypropylene (PP) composite with 5 wt.% of CNFs have been analysed. At 30 °C, the σ and S of the CNF powder are ~136 S m−1 and −5.1 μV K−1, respectively, whereas its PP/CNF composite showed lower conductivities and less negative S-values of ~15 S m−1 and −3.4 μV K−1, respectively. The σ (T) of both samples presents a dσ/dT < 0 character described by the 3D variable range hopping (VRH) model. In contrast, their S (T) shows a dS/dT > 0 character, also observed in some doped multiwall carbon nanotube (MWCNT) mats with nonlinear thermopower behaviour, and explained here from the contribution of impurities in the CNF structure such as oxygen and sulphur, which cause sharply varying and localized states at approximately 0.09 eV above their Fermi energy level (EF).

Sensors ◽  
2022 ◽  
Vol 22 (1) ◽  
pp. 384
Sandrine Mukase ◽  
Kewen Xia ◽  
Abubakar Umar ◽  
Eunice Oluwabunmi Owoola

Nowadays, wireless energy transfer (WET) is a new strategy that has the potential to essentially resolve energy and lifespan issues in a wireless sensor network (WSN). We investigate the process of a wireless energy transfer-based wireless sensor network via a wireless mobile charging device (WMCD) and develop a periodic charging scheme to keep the network operative. This paper aims to reduce the overall system energy consumption and total distance traveled, and increase the ratio of charging device vacation time. We propose an energy renewable management system based on particle swarm optimization (ERMS-PSO) to achieve energy savings based on an investigation of the total energy consumption. In this new strategy, we introduce two sets of energies called emin (minimum energy level) and ethresh (threshold energy level). When the first node reaches the emin, it will inform the base station, which will calculate all nodes that fall under ethresh and send a WMCD to charge them in one cycle. These settled energy levels help to manage when a sensor node needs to be charged before reaching the general minimum energy in the node and will help the network to operate for a long time without failing. In contrast to previous schemes in which the wireless mobile charging device visited and charged all nodes for each cycle, in our strategy, the charging device should visit only a few nodes that use more energy than others. Mathematical outcomes demonstrate that our proposed strategy can considerably reduce the total energy consumption and distance traveled by the charging device and increase its vacation time ratio while retaining performance, and ERMS-PSO is more practical for real-world networks because it can keep the network operational with less complexity than other schemes.

Fuminari Tatsugami ◽  
Toru Higaki ◽  
Yuko Nakamura ◽  
Yukiko Honda ◽  
Kazuo Awai

AbstractDual-energy CT, the object is scanned at two different energies, makes it possible to identify the characteristics of materials that cannot be evaluated on conventional single-energy CT images. This imaging method can be used to perform material decomposition based on differences in the material-attenuation coefficients at different energies. Dual-energy analyses can be classified as image data-based- and raw data-based analysis. The beam-hardening effect is lower with raw data-based analysis, resulting in more accurate dual-energy analysis. On virtual monochromatic images, the iodine contrast increases as the energy level decreases; this improves visualization of contrast-enhanced lesions. Also, the application of material decomposition, such as iodine- and edema images, increases the detectability of lesions due to diseases encountered in daily clinical practice. In this review, the minimal essentials of dual-energy CT scanning are presented and its usefulness in daily clinical practice is discussed.

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