Journal ArticleDOI
Theoretical Inspection of M1/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)
Shamraiz Hussain Talib,Zhansheng Lu,Xiaohu Yu,Khalil Ahmad,Beenish Bashir,Zongxian Yang,Jun Li,Jun Li +7 more
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This article is published in ACS Catalysis.The article was published on 2021-07-16. It has received 93 citations till now. The article focuses on the topics: Electrocatalyst & Water splitting.read more
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Trimetallic metal–organic frameworks and derived materials for environmental remediation and electrochemical energy storage and conversion
Xinzhi Luo,Reza Abazari,Muhammad Tahir,Weidong Fan,Anuj Kumar,Tina Kalhorizadeh,Alexander M. Kirillov,Ali Reza Amani-Ghadim,Jing M. Chen,Yingtang Zhou +9 more
TL;DR: In this paper , the authors extended prior reviews on mono-and bimetallic MOF-based systems with a main goal of creating a roadmap for the introduction of heterotrimetallic MOFs as more advanced materials for electrochemical energy storage and conversion.
Journal ArticleDOI
Surface Design Strategy of Catalysts for Water Electrolysis.
TL;DR: In this paper , the authors reviewed the performance of OER and HER catalysts for defects, doping, alloying, surface reconstruction, crystal surface structure, and heterostructures.
Journal ArticleDOI
Double-atom catalysts for energy-related electrocatalysis applications: a theoretical perspective
TL;DR: The double-atom catalysts with the metal dimer anchored on a suitable substrate have recently emerged as a research focus for the energy-related electrocatalysis reactions as discussed by the authors , due to the flexible dual-metal sites and the synergetic effect between the two metal atoms.
Journal ArticleDOI
Work-function-induced Interfacial Built-in Electric Fields in Os-OsSe2 Heterostructures for Active Acidic and Alkaline Hydrogen Evolution.
Ding-Jhih Chen,Ruihu Lu,Ruohan Yu,Yuhang Dai,Hongyu Zhao,Dulan Wu,Pengyan Wang,Jiawei Zhu,Zonghua Pu,Lei Chen,Jun Yu,Shi-Jia Mu +11 more
TL;DR: In this article , the formation of Os-OsSe2 heterostructures with neutralized work function (WF) perfectly balances the electronic state between strong and weak adsorbents and bidirectionally optimizes the hydrogen evolution reaction (HER) activity of Os sites, significantly reducing thermodynamic energy barrier and accelerating kinetics process.
Journal ArticleDOI
A Sulfur‐Tolerant MOF‐Based Single‐Atom Fe Catalyst for Efficient Oxidation of NO and Hg0
Weijie Yang,Xiaoshuo Liu,Xuelu Chen,Yue Cao,Shaoping Cui,Long Jiao,Chongchong Wu,Chuanmin Chen,Dong Fu,Ian D. Gates,Zhengyang Gao,Hai-Long Jiang +11 more
TL;DR: In this paper , a single-atom Fe decorated N-doped carbon catalyst (Fe1•N4•C) with abundant Fe1−N4 sites was developed to oxidize NO and Hg0.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
Journal ArticleDOI
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Jens K. Nørskov,Jan Rossmeisl,and Ashildur Logadottir,L. Lindqvist,John R. Kitchin,Thomas Bligaard,Hannes Jónsson +6 more
TL;DR: In this paper, the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations was analyzed and a detailed description of the free energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias was presented.