Results 131 to 140 of about 259,778 (317)

Decoupling Light Absorption From Photocatalytic Reactivity in TiO2 via Defect and Interfacial Engineering

Advanced Functional Materials, EarlyView.
A hybrid photoprotective material integrates N‐doped TiO2 with a metal‐phenolic network (MPN) to achieve broad‐spectrum attenuation and robust reactive oxygen species (ROS) suppression. Nitrogen doping extends attenuation into the UVA/high energy visible light (HEV) regions and facilitates fast charge recombination to inhibit ROS formation.
Saehan Choi, Heewon Kim, Dongwoo An, KwangHo Lee, Minkyoung Kim, Yunhwa Hong, Kwang Heo, Jongwon Shim, EunAe Cho, Yoonsung Nam   +9 more
wiley   +1 more source

Interface Engineering via Sb2Te3 Deposition Enables High‐Performance SWCNT Film Thermoelectrics

Advanced Functional Materials, EarlyView.
SWCNTs are promising for flexible thermoelectrics but suffer from low performance. Here, cold‐pressed SWCNT films combined with deposited Sb2Te3 form engineered interfaces that enhance charge transport and energy filtering. The composite achieves a high power factor (25.82 µW cm−1 K−2) and delivers a power density of 3 mW cm−2 at ΔT = 40 K, with ...
Yuan‐Meng Liu, Xiao‐Lei Shi, Ziyu Wang, Muyang Huang, Meng Li, Xiaolong Sun, Yong Liu, Shanshan Zhou, Yi Zhao, Yineng Gou, Yue Hou, Zhi‐Gang Chen   +11 more
wiley   +1 more source

DFT with NN

, 2021
DFT with NN, example neural networks as per "Discrete Fourier Transform with Neural Networks", VTC Fall 2021.
openaire   +1 more source

Graphene Quantum Dot‐Induced Microstrain for Framework Stabilization of High‐Entropy Prussian Blue Analog in High‐Current Alkaline Hydrogen Evolution Reaction

Advanced Functional Materials, EarlyView.
The intrinsic distortion‐rich lattice of HEPBA with GQD‐enabled microstrain engineering establishes a mechanistic route toward high‐performance alkaline hydrogen evolution reaction. HEPBA inherently feature heterogeneous local coordination environments arising from multimetal incorporation, while properly introducing GQD during coprecipitation ...
Mia Rinawati, Yu‐Ru Liu, Wei‐Hsiang Huang, Kuan‐Yu Lin, Ching‐Ju Ho, Ling‐Yu Chang, Karel Roubik, Ni Luh Wulan Septiani, Ahmad Nuruddin, Wei‐Nien Su, Min‐Hsin Yeh   +10 more
wiley   +1 more source

Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction‐Driven Restructuring

Advanced Functional Materials, EarlyView.
This work demonstrates that a simple physical mixture of Pd and Au ionic precursors, KOAc promoter, and SiO2 support can transform into a highly active vinyl acetate synthesis catalyst through reaction‐driven restructuring. The results highlight reaction‐induced restructuring as an innovative and sustainable catalyst design strategy.
Byeong Jun Cha, Welman C. Elias, Hunter P. Jacobs, Kimberly N. Heck, Saghar Rezaie, Sadegh Yazdi, Kiheon Hong, Justin J. Dodson, Laiyuan Chen, Sean G. Mueller, Steven R. Alexander, Michael S. Wong   +11 more
wiley   +1 more source

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States [PDF]

A new combined density functional theory and multi-reference configuration interaction (DFT/MRCI) Hamiltonian parameterized solely using benchmark ab initio electronic structure obtained from the QUEST databases is presented. This new formulation differs
Teagan, Costain, Victoria, Ogden, Simon, Neville, Michael, Schuurman   +3 more
core   +1 more source

Extraordinary n‐type Tellurium‐Free Thermoelectric Performance of Y‐Doped BiSe via Synergistic Effect of Vacancies and Band Engineering

Advanced Functional Materials, EarlyView.
Yttrium doping in Sb‐alloyed BiSe synergistically induces Bi vacancies and flattens conduction bands, simultaneously slashing lattice thermal conductivity by 50% and boosting the power factor. The optimized n‐type Bi0.64Sb0.3Y0.06Se delivers a peak zT of 0.91 at 393 K (average zT 0.76, 300–523 K) and an 8‐pair module with 4.6% conversion efficiency ...
Wenhao Xie, Fang Lyu, Xiaolong Sun, Chang Li, Xiaolu Zhu, Liangwei Hu, Qianfeng Ding, Wenjie Zhou, Muyang Huang, Yineng Gou, Yi Zhao, Han Tang, Wei Cao, Yue Hou, Yun Zheng, Ady Suwardi, Ziyu Wang   +16 more
wiley   +1 more source

Efficient Coefficient Store in Decomposed DFT/FFT Architectures for On-Board Processors [PDF]

, 2013
Fast Fourier Transform (FFT) and Discrete Fourier Transform (DFT) are the two very important building blocks of an On-Board Processor (OBP). Not only to enable processing in the frequency domain but also to perform demultiplexing/multiplexing tasks ...
Morling, R.C.S., Brown, S., Angeletti, P., Kale, I., Cetinsel, S., Coskun, A., Hughes, R.   +6 more
core  

Transition metals doped ZnO nanocluster for ethylene oxide detection: A DFT study

Main Group Metal Chemistry, 2019
Density functional theory (DFT) studies at B3LYP/6-31G (d) (Becke, 3-parameter, Lee-Yang-Parr) level were performed to evaluate adsorption interactions between ethylene oxide (EO) molecule, and pristine and transition metals (TM) (i.e., Sc, Ti, V, Cr, Mn,
Afshari Tooba, Mohsennia Mohsen
doaj   +1 more source

Mechanistic Control of C─H Bond Activation and C─C Coupling in Light‐Driven Methane Conversion to C2+ Products over Multifunctional Photocatalysts

Advanced Functional Materials, EarlyView.
Methane photocatalytic activation under mild conditions remains a formidable challenge in the synthesis of solar fuels. In this review, we emphasize the growing importance of multifunctional materials and hybrid systems within a unified mechanistic framework that integrates selective C─H bond activation, formation and control of intermediates, C─C ...
Di Hu, Yuheng Jiang, Vitaly V. Ordomsky, Bastian Mei, Zhiyong Tang, Andrei Y. Khodakov   +5 more
wiley   +1 more source