Results 171 to 180 of about 753,984 (343)

Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study

Journal of Innovative Science and Engineering, 2017
Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and ...
Mehmet Ferdi FELLAH
doaj  

Engineering Hydrogen‐Down Water Configurations for Ampere‐Level Electrochemical CO2 Reduction to Formate

Advanced Functional Materials, EarlyView.
Electrochemical CO2 reduction (ECR) to formate is a promising route for sustainable chemical production. Herein, we report the synthesis catalysed byBi‐HfO2@C. The AIMD simulations, DFT calculations, and in situ SEIRAS measurements show that the modification of HfO2 on the Bi surface steers the interfacial water to adopt a favorable hydrogen‐down (OH2↓)
Xiao‐Dong Guo, Shao‐Qing Liu, Jia‐Yi Wu, Qi‐Rui Wen, Xiaoxiao Wei, Shu‐Wen Wu, Xian‐Zhu Fu, Jing‐Li Luo   +7 more
wiley   +1 more source

Giant Intrinsic Chirality Amplification of Aqueous Lead Halide Perovskite Nanocrystals via H‐Bond Driven Self‐Assembly Superstructures

Advanced Functional Materials, EarlyView.
Water‐assisted monoclinic CsPbBr3 transformation strategy is applied for synthesizing aqueous CsPbBr3/CsPb2Br5 nanocrystals with superior water‐repellent and excellent optical property. Low temperature enhanced hydrogen bonding network self‐assembled CsPbBr3/CsPb2Br5 nanocrystals into asymmetric superstructures, which exhibit notable circularly ...
Mei Huang, Pengfei Liu, Zhihong Zhang, Ruijing Fu, Kar Wei Ng, Qingguang Zeng, Bo Wang, Shuangpeng Wang   +7 more
wiley   +1 more source

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.

Journal of Chemical Theory and Computation, 2017
Felix A. Faber, Luke Hutchison, Bing Huang, J. Gilmer, S. Schoenholz, George E. Dahl, O. Vinyals, S. Kearnes, Patrick Riley, O. V. Lilienfeld, A. Paragon, Plus Environment   +11 more
semanticscholar   +1 more source

Cross‐Layer Molecular Design for Coherent Interface Passivation in Rigid and Flexible Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A cross‐layer passivation strategy employing molecularly designed thiazol‐5‐ylmethanamine hydrochloride (TMACl) enables coherent defect regulation at the SnO2/perovskite interface, stabilizes both layers, promotes phase‐pure α‐FAPbI3 formation, and enhances charge extraction, delivering PCEs of 26.44% in rigid and 24.72% in flexible perovskite solar ...
Fan Shen, Chenxu Zhao, Lianghui Li, Jia Xu, Jiale Chen, Xunhui Wang, Huijing Liu, Pengchen Zou, Xuewei Liu, Yao Fu, Huifang Han, Kun Lang, Yijun Wang, Yahan Wu, Xu Pan, Zhaofu Fei, Jianxi Yao   +16 more
wiley   +1 more source

Built‐In Interfacial Electric Field in Hydroxyl‐Terminated MXene/COF Heterostructures for Enhanced Solid‐State Supercapacitors

Advanced Functional Materials, EarlyView.
Hydroxyl‐terminated MXene is integrated with a redox‐active covalent organic framework through electrostatic self‐assembly followed by hydrothermal treatment to construct MXene/COF heterostructures with a built‐in interfacial electric field. Termination‐controlled interfacial electronic modulation induces charge redistribution and favorable band ...
Cheru Fekadu Molla, Birhanu Bayissa Gicha, Boka Fikadu Banti, Indra Memdi Khoris, Jaebeom Lee   +4 more
wiley   +1 more source

X‐Functionality–Driven Photocatalytic Hydrogen Evolution in 2D 4‐X‐PEA2SnI4 Perovskites

Advanced Functional Materials, EarlyView.
We report a water‐based synthesis of 2D 4‐X‐PEA2SnI4 perovskite microcrystals with prominent photocatalytic (PC) activity for H2 production. The synergy between organic functionalization and HI‐derived iodide scavenges holes suppress octahedral distortion, and favor electron accumulation, enabling a PC H2 evolution ∼20 µmol·g−1 and long‐term stability ...
Taeyeon Kim, Gayoung Seo, Seong Yeon Park, Juwon Jang, Yunho Ahn, Samiksha Mukesh Jain, Samrat Das Adhikari, Harumi Correa‐Leiva, Ignacio Utreras‐Asenjo, Oscar A. Douglas‐Gallardo, Carina Pareja‐Rivera, Kayoung Cho, Byeongsung Kim, Jhonatan Rodriguez‐Pereira, Eunseo Choi, JaeHong Park, Jin Ho Bang, Danilo H. Jara‐Quinteros, Sixto Giménez, Seog Joon Yoon, Andrés F. Gualdrón‐Reyes, Iván Mora‐Seró   +21 more
wiley   +1 more source

Accurate density functional theory for noncovalent interactions in charged systems. [PDF]

Sci Adv
Zhao H, Lőrincz BD, Henkes T, Berta D, Nagy PR, Tkatchenko A, Vuckovic S.   +6 more
europepmc   +1 more source

3D‐Printed Hygroscopic Polymer Networks for High‐Humidity Triboelectric Nanogenerators to Wirelessly Power Implantable Electronic Devices‐ A Conceptual Pathway

Advanced Functional Materials, EarlyView.
This work develops 3D‐printable tribopolymer networks that can enhance triboelectric performance under high humidity environments. Polar hydrophilic functional groups and incorporation of zwitterionic monomers promote bound‐water–dominated interfacial polarization thereby increasing electrical outputs.
Linguangze Zhuo, Jiawang Zeng, Qian Chen, Valentin A. Bobrin, Deepak Mishra, Anthony Chun Yin Yuen, Yixia Zhang, Cyrille Boyer, Jin Zhang   +8 more
wiley   +1 more source

Oxygen Attachment Dissociation of Protonated Reserpine and Its Analogs. [PDF]

Rapid Commun Mass Spectrom
Li JG, Bowen CJ, Chan B, Stewart AWE, Takahashi H, O'Hair RAJ.   +5 more
europepmc   +1 more source