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1. Ab initio study of the role of oxygen and excess electrons in the degradation of CH₃NH₃PbI₃

Author:
Zhang, Linghai; Sit, Patrick H.-L.
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9042-9049
ISSN:
2050-7496
Subject:
activation energy; air; chemical bonding; density functional theory; dissociation; electrons; lead; oxygen; photochemical reactions
Abstract:
... Excess electrons from photo-excitation, impurities and defects play a significant role in the degradation of CH₃NH₃PbI₃ (MAPbI₃) perovskite in air. However, this role has not fully been understood. Herein, the interactions between the MAI-terminated MAPbI₃ (110) surface and O₂ molecules in the presence of mobile excess electrons were studied by density functional theory calculations. Our results s ...
DOI:
10.1039/c7ta01091e

2. A high performance lithium–selenium battery using a microporous carbon confined selenium cathode and a compatible electrolyte

Author:
Zhou, Jingjing; Yang, Jun; Xu, Zhixin; Zhang, Tao; Chen, Zhenying; Wang, Jiulin
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9350-9357
ISSN:
2050-7496
Subject:
anodes; batteries; carbon; carbonates; cathodes; coordination polymers; electrochemistry; electrolytes; energy density; lithium; nanoparticles; porous media; selenium
Abstract:
... Rechargeable lithium–selenium (Li–Se) batteries are promising electrochemical systems with higher energy density than traditional Li ion batteries. Nevertheless, the dissolution of high-order lithium selenides and the shuttle effect in electrolytes lead to low Se utilization, inferior capacity and poor cycling performance. This study proposes a combination of nanostructured Se cathode materials an ...
DOI:
10.1039/c7ta01564j

3. A multi-element doping design for a high-performance LiMnPO₄ cathode via metaheuristic computation

Author:
Jung, Young Hwa; Park, Woon Bae; Pyo, Myoungho; Sohn, Kee-Sun; Ahn, Docheon
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 8939-8945
ISSN:
2050-7496
Subject:
algorithms; batteries; cathodes; electric potential difference; electrochemistry; manganese
Abstract:
... Low-level doping of electrode materials is known to be a common and simple method that can be used to improve electrode performance. However, multi-element doping compositions have generally been confined to the empirical intuition of researchers via trial-and-error. Here we propose a more systematic approach to designing multi-element doping compositions for electrode materials via a non-dominate ...
DOI:
10.1039/c6ta10228j

4. A simple and efficient hydrogen production-storage hybrid system (Co/TiO₂) for synchronized hydrogen photogeneration with uptake

Author:
Yang, Yurong; Gao, Peng; Wang, Ying; Sha, Linna; Ren, Xiaochen; Zhang, Jianjiao; Yang, Piaoping; Wu, Tingting; Chen, Yujin; Li, Xiaobo
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9198-9203
ISSN:
2050-7496
Subject:
ambient temperature; cobalt; energy; fuels; hydrogen; photocatalysis; photocatalysts; titanium dioxide
Abstract:
... The production and storage of hydrogen are the two most critical challenges for hydrogen energy development. In addition, converting H₂ from the as-obtained gas state to a stable storage state consumes excess energy and increases the practical cost of hydrogen fuel. Accordingly, we now present a simple hybrid material system (Co/TiO₂) that efficiently synchronizes hydrogen photogeneration in water ...
DOI:
10.1039/c7ta00818j

5. A titanium-based porous coordination polymer as a catalyst for chemical fixation of CO₂

Author:
Du, Ya; Yang, Haishen; Wan, Shun; Jin, Yinghua; Zhang, Wei
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9163-9168
ISSN:
2050-7496
Subject:
adsorption; carbon dioxide; catalysts; catalytic activity; coordination polymers; cycloaddition reactions; epoxides; industrial applications; nitrogen; surface area; tetrabutylammonium compounds; titanium
Abstract:
... A novel type of porous coordination polymer with titanium alkoxide linkages (Ti-PCP) was successfully constructed through reaction of a 1,3-diol-substituted shape-persistent arylene–ethynylene macrocycle with Ti(OⁱPr)₄. The polymer exhibits a high Brunauer–Emmett–Teller (BET) surface area (1029 m² g⁻¹) and good adsorption selectivity for CO₂ over N₂. With n-Bu₄NBr as a co-catalyst, Ti-PCP can serv ...
DOI:
10.1039/c7ta01188a

6. Atomic level changes during capacity fade in highly oriented thin films of cathode material LiCoPO₄

Author:
Ikuhara, Yumi H.; Gao, Xiang; Fisher, Craig A. J.; Kuwabara, Akihide; Moriwake, Hiroki; Kohama, Keiichi; Iba, Hideki; Ikuhara, Yuichi
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9329-9338
ISSN:
2050-7496
Subject:
cathodes; cation exchange; deformation; electrochemistry; electron microscopy; energy; geometry; gold; lithium; lithium batteries; oxygen; simulation models; spectroscopy
Abstract:
... High-quality thin films with well-defined fast lithium ion diffusion pathways and minimal structural discontinuities are needed to develop high-performance electrodes for all-solid-state Li-ion batteries. Achieving this requires an understanding of the electrochemical processes and structural changes that take place within an electrode during charge/discharge. Here we report the successful synthes ...
DOI:
10.1039/c6ta10084h

7. Carbon nitride nanosheets as visible light photocatalytic initiators and crosslinkers for hydrogels with thermoresponsive turbidity

Author:
Liu, Jian; An, Tong; Chen, Zhihan; Wang, Zizhao; Zhou, Han; Fan, Tongxiang; Zhang, Di; Antonietti, Markus
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 8933-8938
ISSN:
2050-7496
Subject:
carbon nitride; catalysts; coatings; crosslinking; glass; graphene; hydrogels; light; nanosheets; photocatalysis; polymers; prototypes; temperature; turbidity
Abstract:
... Graphitic carbon nitride (g-C₃N₄) has emerged as an active visible-light-driven photo(electro)catalyst. However, the rediscovery of g-C₃N₄ has also spurred enormous interest in other, very versatile applications beyond catalysis. Herein, graphitic carbon nitride nanosheets could be used as photocatalytic initiators and cross-linking sites for the temperature responsive poly(N-isopropylacrylamide) ...
DOI:
10.1039/c7ta02923c

8. Controllable synthesis of hierarchical ball-in-ball hollow microspheres for a high performance layered Li-rich oxide cathode material

Author:
Yu, Fu-Da; Que, Lan-Fang; Wang, Zhen-Bo; Xue, Yuan; Zhang, Yin; Liu, Bao-Sheng; Gu, Da-Ming
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9365-9376
ISSN:
2050-7496
Subject:
cathodes; coprecipitation; electric potential difference; electrochemistry; energy density; lithium batteries; microparticles; nanocrystals
Abstract:
... Layered Li-rich oxide (LLRO) is an attractive candidate for high-energy-density and high-voltage cathode material for next generation lithium ion batteries because of its high specific capacity and low cost. There still remain challenges in simultaneously achieving a multi-functional structure and composition in a LLRO, to achieve better electrochemical performance. Here we report a controllable c ...
DOI:
10.1039/c7ta02553j

9. Correction: Recent advances in organic ternary solar cells

Author:
Huang, Hui; Yang, Lei; Sharma, Bigyan
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9418-9420
ISSN:
2050-7496
Subject:
chemistry; solar cells; solar energy
Abstract:
... Correction for ‘Recent advances in organic ternary solar cells’ by Hui Huang et al., J. Mater. Chem. A, 2017, DOI: 10.1039/c7ta00887b. ...
DOI:
10.1039/c7ta90087b

10. Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds

Author:
Li, Guodong; Aydemir, Umut; Wood, Max; An, Qi; Goddard III, William A.; Zhai, Pengcheng; Zhang, Qingjie; Snyder, G. Jeffrey
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9050-9059
ISSN:
2050-7496
Subject:
calcium; cations; chemical bonding; crystals; deformation; density functional theory; magnesium; shear strength
Abstract:
... Recent experiments have uncovered n-type Zintl compounds including layered Mg₃Sb₂ with high thermoelectric efficiency. However, until now the mechanics of Mg₃Sb₂, which is important to understand for its widespread applications, has not been investigated. Here, we used density functional theory (DFT) to determine the deformation and failure mechanism of Mg₃Sb₂, and compared with isostructural CaMg ...
DOI:
10.1039/c7ta02080e

11. Design and synthesis of integrally structured Ni₃N nanosheets/carbon microfibers/Ni₃N nanosheets for efficient full water splitting catalysis

Author:
Liu, Tingting; Li, Mian; Jiao, Chuanlai; Hassan, Mehboob; Bo, Xiangjie; Zhou, Ming; Wang, Hsing-Lin
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9377-9390
ISSN:
2050-7496
Subject:
active sites; carbon nanotubes; catalytic activity; electric potential difference; electrical conductivity; electrochemistry; electrolysis; graphene; hydrogen production; models; nanoparticles; nanosheets; nitrides; oxygen production; porous media; potassium hydroxide
Abstract:
... The relatively poor electrical conductivity of metal nitrides and the low density of their utilizable active sites have continually restricted their catalytic abilities for the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) for highly efficient water splitting. Herein, for the first time, we report the design and synthesis of a novel three-dimensional (3D) hierarchically mes ...
DOI:
10.1039/c7ta02217d

12. DFT investigation into the underperformance of sulfide materials in photovoltaic applications

Author:
Burton, Lee A.; Kumagai, Yu; Walsh, Aron; Oba, Fumiyasu
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9132-9140
ISSN:
2050-7496
Subject:
chemical degradation; copper zinc tin sulfide; molybdenum; photovoltaic cells; tin; zirconium
Abstract:
... Photoactive sulfide materials typically under-perform with respect to their theoretical maximum photovoltaic efficiency compared to other light absorbing solids. In an effort to reveal the underlying cause of this situation, we investigate several potential back contact metals for photovoltaic devices using the principles of band alignment; principles that have repeatedly shown to be of key import ...
DOI:
10.1039/c7ta00673j

13. Diatom silica, an emerging biomaterial for energy conversion and storage

Author:
Sun, Xiao Wen; Zhang, Yu Xin; Losic, Dusan
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 8847-8859
ISSN:
2050-7496
Subject:
Bacillariophyceae; adsorption; algae; batteries; biocompatible materials; biophotonics; biosensors; drug delivery systems; electrodes; energy conversion; nanomaterials; physicochemical properties; silica; solar cells; surface area
Abstract:
... Diatom silica, a 3-dimensional (3D) natural biomaterial generated from single cell algae with unique nano- and micro-morphologies and patterns is shown to have several exceptional structural, mechanical, optical, photonics, transport, and chemical properties optimized through millions of years of evolution. Diatom nanotechnology, a new research field, emerged recently to explore and apply this mat ...
DOI:
10.1039/c7ta02045g

14. Dichlorosilane-derived nano-silicon inside hollow carbon spheres as a high-performance anode for Li-ion batteries

Author:
Jaumann, Tony; Gerwig, Maik; Balach, Juan; Oswald, Steffen; Brendler, Erica; Hauser, Ralf; Kieback, Bernd; Eckert, Jürgen; Giebeler, Lars; Kroke, Edwin
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9262-9271
ISSN:
2050-7496
Subject:
anodes; carbon; cost effectiveness; electrochemistry; electrolytes; feedstocks; lithium batteries; nanocrystallites; nanoparticles; silicon; siloxanes; specific energy
Abstract:
... A novel and cost-effective synthesis of silicon nanocrystallites (<10 nm) sealed in hollow carbon spheres (nc-Si@HCS) is developed as a promising anode material for high-performance Li-ion batteries (LIBs). The preparation method involves dichlorosilane (H₂SiCl₂) as widely available feedstock, to form a hydrogen-rich polysiloxane as a precursor for the production of large quantities of silicon nan ...
DOI:
10.1039/c7ta00188f

15. Directional electron delivery via a vertical channel between g-C₃N₄ layers promotes photocatalytic efficiency

Author:
Li, Jieyuan; Cui, Wen; Sun, Yanjuan; Chu, Yinghao; Cen, Wanglai; Dong, Fan
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9358-9364
ISSN:
2050-7496
Subject:
alkalis; carbon nitride; electron transfer; electrons; photocatalysis
Abstract:
... Suffering from inefficient charge separation and random charge transfer between its planes, the photocatalytic efficiency of g-C₃N₄ is still unsatisfactory. Herein, this challenging issue is tackled via intercalating alkalis into the interlayer space in g-C₃N₄ to create a vertical channel between the layers for directional electron delivery, which is a novel strategy to effectively quench charge r ...
DOI:
10.1039/c7ta02183f

16. Efficiency improvement of dye-sensitized solar cells by in situ fluorescence resonance energy transfer

Author:
Lin, Yu-Jie; Chen, Jyun-Wei; Hsiao, Po-Tsung; Tung, Yung-Liang; Chang, Cheng-Chung; Chen, Chih-Ming
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9081-9089
ISSN:
2050-7496
Subject:
chemistry; electrolytes; energy transfer; fluorescence; fluorescent dyes; fluorescent lamps; green light; porous media; solar cells; titanium dioxide; ultraviolet radiation
Abstract:
... A 1,8-naphthalimide derivative (H-NIM) containing an alkyl carboxylic chain has been rationally designed and synthesized for efficient utilization of fluorescence resonance energy transfer (FRET) in dye-sensitized solar cells (DSSCs). The H-NIM fluorophore, which can absorb ultraviolet light and emit green light under illumination, is doped into a TiO₂ mesoporous film with N719 molecules by a co-a ...
DOI:
10.1039/c7ta00638a

17. Efficient and rapid transformation of high silica CHA zeolite from FAU zeolite in the absence of water

Author:
Xiong, Xin; Yuan, Dingzhong; Wu, Qinming; Chen, Fang; Meng, Xiangju; Lv, Ruihua; Dai, Daniel; Maurer, Stefan; McGuire, Robert; Feyen, Mathias; Müller, Ulrich; Zhang, Weiping; Yokoi, Toshiyuki; Bao, Xinhe; Gies, Hermann; Marler, Bernd; De Vos, Dirk E.; Kolb, Ute; Moini, Ahmad; Xiao, Feng-Shou
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9076-9080
ISSN:
2050-7496
Subject:
ammonia; crystal structure; crystallization; crystals; nitrogen oxides; silica; zeolites
Abstract:
... High silica CHA zeolite plays an important role in selective catalytic reduction of NOₓ with NH₃ (NH₃-SCR), but its synthesis is not highly efficient due to the use of a relatively high-cost structural directing agent (SDA) N,N,N-trimethyl-adamantammonium hydroxide (TMAdaOH) and relatively long crystallization time under hydrothermal conditions. Herein, we report an efficient and rapid synthesis o ...
DOI:
10.1039/c7ta01749a

18. Elasticity-related periodical Li storage behavior delivered by porous graphene

Author:
Ning, Guoqing; Cao, Yanming; Qi, Chuanlei; Ma, Xinlong; Zhu, Xiao
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9299-9306
ISSN:
2050-7496
Subject:
additives; chemistry; energy; graphene; lithium; nanopores
Abstract:
... Porous carbon materials have been widely used as active materials, additives or substrates in energy storage devices using Li⁺ as the charge carrier. Fluctuations in cycling performance have been widely observed for Li storage by porous carbon materials, but the reason for such phenomena has not been clearly revealed. In this work, periodic variations of capacities and coulombic efficiencies are o ...
DOI:
10.1039/c7ta01061c

19. Electron acceptors with varied linkages between perylene diimide and benzotrithiophene for efficient fullerene-free solar cells

Author:
Wang, Bo; Liu, Wenqing; Li, Huanbin; Mai, Jiangquan; Liu, Shiyong; Lu, Xinhui; Li, Hanying; Shi, Minmin; Li, Chang-Zhi; Chen, Hongzheng
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 9396-9401
ISSN:
2050-7496
Subject:
absorption; chemical bonding; energy; moieties; polymers; solar cells; solar energy
Abstract:
... In this work, we present two new electron acceptors, TriPDI and Fused-TriPDI, in which three perylene diimide (PDI) moieties are tethered to a benzotrithiophene (BTT) core via either single bonds (TriPDI) or ring-fusion (Fused-TriPDI). TriPDI connects three PDIs to BTT via carbon–carbon single bonds, resulting in a rotatable and highly twisted skeleton. Instead, Fused-TriPDI, made through oxidativ ...
DOI:
10.1039/c7ta02582c

20. Electrospun WNb₁₂O₃₃ nanowires: superior lithium storage capability and their working mechanism

Author:
Yan, Lei; Lan, Hua; Yu, Haoxiang; Qian, Shangshu; Cheng, Xing; Long, Nengbing; Zhang, Ruifeng; Shui, Miao; Shu, Jie
Source:
Journal of materials chemistry A 2017 v.5 no.19 pp. 8972-8980
ISSN:
2050-7496
Subject:
X-ray diffraction; anodes; chemistry; ions; lithium; lithium batteries; nanorods; nanowires; stainless steel
Abstract:
... In this study, WNb₁₂O₃₃ with different morphologies were fabricated using various sample collectors through a facile electrospinning method. The WNb₁₂O₃₃ nanorods (NR-WNb₁₂O₃₃) were synthesized using a rounded roller as the sample collector, and the WNb₁₂O₃₃ nanowires (NW-WNb₁₂O₃₃) were prepared using a stainless steel net as a sample collector for the first time. The possible formation process of ...
DOI:
10.1039/c7ta01784g