Journal ArticleDOI
Bismuth Single Atoms Resulting from Transformation of Metal-Organic Frameworks and Their Use as Electrocatalysts for CO 2 Reduction
Erhuan Zhang,Tao Wang,Ke Yu,Jia Liu,Wenxing Chen,Ang Li,Hongpan Rong,Rui Lin,Shufang Ji,Xusheng Zheng,Yu Wang,Lirong Zheng,Chen Chen,Dingsheng Wang,Jiatao Zhang,Yadong Li +15 more
TLDR
Experiments and density functional theory results demonstrate single-atom Bi-N4 site is the dominating active center simultaneously for CO2 activation and the rapid formation of key inter-mediate COOH* with low free energy barrier.Abstract:
The electrocatalytic reduction reaction of CO2 (CO2RR) is a promising strategy to promote the global carbon balance and combat global climate change. Herein, exclusive Bi-N4 sites on porous carbon ...read more
Citations
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Journal ArticleDOI
Chemical Synthesis of Single Atomic Site Catalysts.
TL;DR: In this review, various synthetic strategies for the synthesis of SASC are summarized with concrete examples highlighting the key issues of the synthesis methods to stabilize single metal atoms on supports and to suppress their migration and agglomeration.
Journal ArticleDOI
Metal-Organic Framework-Based Catalysts with Single Metal Sites.
TL;DR: This review overviews the recent developments of catalysis at single metal sites in MOF-based materials with emphasis on their structures and applications for thermocatalysis, electrocatalysis, and photocatalysis.
Journal ArticleDOI
Modulating the local coordination environment of single-atom catalysts for enhanced catalytic performance
TL;DR: In this article, the characterization of the coordination environment, tailoring of the local coordination environment and their related adjustable catalytic performance are discussed. But the focus of this paper is on single-atom catalysts.
Journal ArticleDOI
Advanced Electrocatalysts with Single-Metal-Atom Active Sites.
Yuxuan Wang,Hongyang Su,Yanghua He,Ligui Li,Shangqian Zhu,Hao Shen,Pengfei Xie,Xianbiao Fu,Guangye Zhou,Chen Feng,Dengke Zhao,Fei Xiao,Xiaojing Zhu,Yachao Zeng,Minhua Shao,Shaowei Chen,Gang Wu,Jie Zeng,Chao Wang +18 more
TL;DR: This review aims to provide a comprehensive summary on the recent development of single-atom electrocatalysts for various energy-conversion reactions using state-of-the-art microscopic and spectroscopic techniques.
Journal ArticleDOI
Electrocatalysis for CO2 conversion: from fundamentals to value-added products
Genxiang Wang,Junxiang Chen,Yichun Ding,Pingwei Cai,Luocai Yi,Yan Li,Yan Li,Chaoyang Tu,Yang Hou,Zhenhai Wen,Liming Dai +10 more
TL;DR: In this article, the authors present a rather comprehensive review of the recent research progress, in the view of associated value-added products upon selective electrocatalytic CO2 conversion.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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
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.