Results 151 to 160 of about 527,698 (329)

Single‐Step Conversion of Metal Impurities in CNTs to Electroactive Metallic Nitride Nanoclusters for Electrochemical CO2 Reduction

Advanced Functional Materials, EarlyView.
A single‐step, low‐temperature co‐pyrolysis process removes encapsulated seed metal NPs (10–50 nm) from CNTs, redistributing them as surface‐anchored metal and metal–nitride NCs (1–1.5 nm). Herein, Ni3N NCs achieve an ultra‐low onset overpotential for CO2 reduction to CO with >98% Faradaic efficiency across 100–700 mA cm−2.
Ahmed Badreldin, John Pellessier, Francisco Alejandro Ospina Acevedo, Siyuan Fang, Carter Racine, Jin Feng, Alvin Chang, Yulu Ge, Yang Gang, Shengyao Wang, Xiaokun Yang, Sergei Ivanov, Zhenxing Feng, Yun Hang Hu, Perla B. Balbuena, Ying Li   +15 more
wiley   +1 more source

Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations [PDF]

, 2001
Axel Diefenbach, F. Matthias Bickelhaupt
openalex   +1 more source

Engineering Active CeO2/Fe3C Interfacial Sites to Generate High‐Charge‐Density Fe for Enhanced Oxygen Reduction Reaction Efficiency

Advanced Functional Materials, EarlyView.
A well‐modulated CeO2/Fe3C heterostructure is successfully constructed. The electron redistribution induced by CeO2 not only enhances the formation energy of Fe vacancies and hinders the dissolution of Fe but also reduces the energy barrier of the ORR.
Peng Wang, Yao Xu, Yan Li, Puyang Xie, Haitao Li, Yanhong Zhao, Yuhai Dou, Fengyu Li, Jian Liu   +8 more
wiley   +1 more source

Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one

Open Chemistry, 2018
Almutairi Maha S., Soumya S., Al-Wabli Reem I., Joe I. Hubert, Attia Mohamed I.   +4 more
doaj   +1 more source

Hydration of methanol in water. A DFT-based molecular dynamics study [PDF]

, 2001
Titus S. van Erp, Evert Jan Meijer
openalex   +1 more source

Built‐In Electric Field in 2D/2D LDH/Antimonene Heterostructure to Induce Stable β‐NiOOH at Ultralow Potential for Cost‐Effective Water Electrolysis

Advanced Functional Materials, EarlyView.
In this paper, a built‐in electric field (BEF) strategy is proposed to fabricate NiFe‐LDH/antimonene heterostructure as bifunctional electrocatalysts for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). The formed BEF generates a local potential that reduces the potential for the formation of β‐NiOOH, thereby enabling ultra‐low ...
Jingkun Wang, Xiaoning Li, Haojie Liang, Chenxi Zhang, Huayun Du, Ying Sun, Hui Li, Hongge Pan, Yuying Hao, Min Zhao, Tianbao Li, Tianyi Ma   +11 more
wiley   +1 more source

An ab initio and DFT study of (N2)2 dimers

, 1999
O. Couronne, Y. Ellinger
openalex   +2 more sources

CF₂XCF₂X and CF₂XCF₂• Radicals (X = Cl, Br, I): Ab Initio and DFT Studies and Comparison with Experiments [PDF]

, 2001
Hyotcherl Ihee, Jeremy Kua, William A. Goddard, Ahmed H. Zewail   +3 more
openalex   +1 more source

Tuning the Hydrogen Bond Network Inside the Helmholtz Plane for Industrial Hydrogen Evolution

Advanced Functional Materials, EarlyView.
The hydrogen bond network within the Helmholtz plane, a key component affecting the hydrogen evolution kinetics, remains far from having a consensus owing to the lack of fundamental understanding. Herein, it is discovered that the introduction of the atomic electric field generated by the weak Ru─Ga bonds can further improve the proportion of 4 ...
Xinyu Chen, Bianjing Sun, Qun Song, Zengbin Wang, Chenchen Qin, Muhammad Amjad Majeed, Chuntao Chen, Dongping Sun, Kai Zhang, Ming Zhao   +9 more
wiley   +1 more source

DFT representations of Toeplitz-plus-Hankel Bezoutians with application to fast matrixvector multiplication

, 1998
Georg Heinig, Karla Rost
openalex   +1 more source