electronic structures
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2022 ◽  
Vol 284 ◽  
pp. 116968
Author(s):  
Eric Faulques ◽  
Nataliya Kalashnyk ◽  
Charlotte A. Slade ◽  
Ana M. Sanchez ◽  
Jeremy Sloan ◽  
...  

2022 ◽  
Vol 203 ◽  
pp. 111047
Author(s):  
Yixi Tang ◽  
Wenzhe Zhou ◽  
Bei Zhang ◽  
Haiming Duan ◽  
Fangping Ouyang

2022 ◽  
Vol 9 ◽  
Author(s):  
Natalie G. K. Wong ◽  
Caroline E. H. Dessent

Sunscreens are essential for protecting the skin from UV radiation, but significant questions remain about the fundamental molecular-level processes by which they operate. In this mini review, we provide an overview of recent advanced laser spectroscopic studies that have probed how the local, chemical environment of an organic sunscreen affects its performance. We highlight experiments where UV laser spectroscopy has been performed on isolated gas-phase sunscreen molecules and complexes. These experiments reveal how pH, alkali metal cation binding, and solvation perturb the geometric and hence electronic structures of sunscreen molecules, and hence their non-radiative decay pathways. A better understanding of how these interactions impact on the performance of individual sunscreens will inform the rational design of future sunscreens and their optimum formulations.


CCS Chemistry ◽  
2022 ◽  
pp. 1-21
Author(s):  
Yabo Wang ◽  
Xue-Peng Zhang ◽  
Haitao Lei ◽  
Kai Guo ◽  
Gelun Xu ◽  
...  

Eng ◽  
2022 ◽  
Vol 3 (1) ◽  
pp. 60-77
Author(s):  
Nobutaka Yamanaka ◽  
Shogo Shimazu

Metallic Ni shows high activity for a variety of hydrogenation reactions due to its intrinsically high capability for H2 activation, but it suffers from low chemoselectivity for target products when two or more reactive functional groups are present on one molecule. Modification by other metals changes the geometric and electronic structures of the monometallic Ni catalyst, providing an opportunity to design Ni-based bimetallic catalysts with improved activity, chemoselectivity, and durability. In this review, the hydrogenation properties of these catalysts are described starting from the typical methods of preparing Ni-based bimetallic nanoparticles. In most cases, the reasons for the enhanced catalysis are discussed based on the geometric and electronic effects. This review provides new insights into the development of more efficient and well-structured non-noble metal-based bimetallic catalytic systems for chemoselective hydrogenation reactions.


2022 ◽  
Vol 13 (1) ◽  
Author(s):  
Zirui Dong ◽  
Jun Luo ◽  
Chenyang Wang ◽  
Ying Jiang ◽  
Shihua Tan ◽  
...  

AbstractHalf-Heusler and full-Heusler compounds were considered as independent phases with a natural composition gap. Here we report the discovery of TiRu1+xSb (x = 0.15 ~ 1.0) solid solution with wide homogeneity range and tunable p- to n-type semiconducting thermoelectrics, which bridges the composition gap between half- and full-Heusler phases. At the high-Ru end, strange glass-like thermal transport behavior with unusually low lattice thermal conductivity (~1.65 Wm−1K−1 at 340 K) is observed for TiRu1.8Sb, being the lowest among reported half-Heusler phases. In the composition range of 0.15 < x < 0.50, TiRu1+xSb shows abnormal semiconducting behaviors because tunning Ru composition results in band structure change and carrier-type variation simultaneously, which seemingly correlates with the localized d electrons. This work reveals the possibility of designing fascinating half-Heusler-like materials by manipulating the tetrahedral site occupancy, and also demonstrates the potential of tuning crystal and electronic structures simultaneously to realize intriguing physical properties.


Author(s):  
Masato Yamaguchi ◽  
Daishi Shiojiri ◽  
Tsutomu Iida ◽  
Naomi Hirayama ◽  
Yoji IMAI

Abstract The narrow-gap semiconductor α-SrSi2 is a promising candidate for low-temperature thermoelectric applications with low environmental load. The only experimental report in which α-SrSi2 is reported to have n-type conductivity is one where it had been doped with yttrium. To further clarify the effects of impurities, theoretical studies are needed. The α-SrSi2 has a very narrow band gap (~13–35 meV), causing difficulties in the accurate calculation of the electronic and thermoelectric properties. In our previous study, we overcame this problem for undoped α-SrSi2 using hybrid functional theory. We used this method in this study to investigate the structures, energetic stabilities, electronic structures, and thermoelectric properties of Y-doped α-SrSi2. The results indicate that substitution at Sr-sites is energetically about two times more stable than that at Si-sites. Furthermore, negative Seebeck coefficients were obtained at low temperatures and reverted to p-type with increasing temperature, which is consistent with the experimental results.


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