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Mechanism of Electrocatalytically Active Precious Metal (Ni, Pd, Pt, and Ru) Complexes in the Graphene Basal Plane for ORR Applications in Novel Fuel Cells
Weibin Zhang,Yi Xiao +1 more
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In this paper, the density functional theory with the projector-augmented wave a... was used for high-efficiency catalyst in energy applications, which has great potential for use as a high efficiency catalyst for energy applications.Abstract:
Metal-nitrogen-co-doped graphene has great potential for use as a high-efficiency catalyst in energy applications. In this paper, density functional theory (DFT) with the projector-augmented wave a...read more
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Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance.
TL;DR: An overview of recent progress in investigations of graphene-based SACs is provided, selectively focusing on the stability of metal single-atoms anchored on different sites of graphene support and the catalytic performances of graphene theses for different chemical reactions, including thermocatalysis and electrocatalysis.
Journal ArticleDOI
Oxygen vacancy defects-boosted deep oxidation of NO by β-Bi2O3/CeO2-δ p-n heterojunction photocatalyst in situ synthesized from Bi/Ce(CO3)(OH) precursor
Junli Nie,Junli Nie,Gangqiang Zhu,Weibin Zhang,Jianzhi Gao,Peng Zhong,Xiaotao Xie,Yu Huang,Mirabbos Hojamberdiev +8 more
TL;DR: In this article, a novel β-Bi2O3/CeO2-δ p-n heterojunction photocatalyst via a thermal treatment process of Bi/CO3)(OH) precursor was designed.
Journal ArticleDOI
Advanced non-noble materials in bifunctional catalysts for ORR and OER toward aqueous metal-air batteries.
Yun-Long Zhang,Kokswee Goh,Lei Zhao,Xu-Lei Sui,Xiao-Fei Gong,Jia-Jun Cai,Qing-Yan Zhou,Hong-Da Zhang,Lin Li,Kong Fanrong,Da-Ming Gu,Zhen-Bo Wang +11 more
TL;DR: This review selectively evaluates the advantages, disadvantages and development status of recent advanced materials including pure carbon materials, carbon-based metal materials and carbon-free materials as bifunctional oxygen catalysts.
Journal ArticleDOI
Fabrication of ZnO@Ag@Ag3PO4 Ternary Heterojunction: Superhydrophilic Properties, Antireflection and Photocatalytic Properties.
TL;DR: The composite heterostructure of the material has super strong hydrophilicity and can be combined with water-soluble pollutants very well and has excellent anti-reflection performance, which can absorb light from all angles.
Journal ArticleDOI
Transition-Metal Borides (MBenes) as New High-Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High-Throughput Approach.
TL;DR: In this article, the authors performed density functional theory calculations to study the catalytic performance of the nitric oxide reduction reaction (NORR) via a series of transition metal borides (MBenes).
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
Journal ArticleDOI
Nitrogen-Doped Graphene as Efficient Metal-Free Electrocatalyst for Oxygen Reduction in Fuel Cells
TL;DR: The resultant N-graphene was demonstrated to act as a metal-free electrode with a much better electrocatalytic activity, long-term operation stability, and tolerance to crossover effect than platinum for oxygen reduction via a four-electron pathway in alkaline fuel cells.
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