Journal ArticleDOI
N-Coordinated Dual-Metal Single-Site Catalyst for Low-Temperature CO Oxidation
Jing Wang,Rui You,Chao Zhao,Wei Zhang,Wei Liu,Xin-Pu Fu,Yangyang Li,Fangyao Zhou,Xusheng Zheng,Qian Xu,Tao Yao,Chun-Jiang Jia,Yang-Gang Wang,Weixin Huang,Yuen Wu +14 more
TLDR
In this paper, a nonoxide/hydroxide material, atomically dispersed dual-metal catalysts for CO oxidation reaction, is presented, which is based on a non-oxide/oxide/oxide material with multicomponent active sites.Abstract:
Catalysts for CO oxidation reaction are mainly based on oxide/hydroxide materials with multicomponent active sites. Here, we report a nonoxide/hydroxide material, atomically dispersed dual-metal si...read more
Citations
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Single-atom site catalysts for environmental catalysis
TL;DR: In this paper, single-atom site catalysts (SACs) have attracted much attention in catalysis owing to their 100% atom efficiency and unique catalytic performances towards various reactions, including model reaction (CO oxidation, NO reduction and hydrocarbon oxidation), overall reaction (threeway catalytic and diesel oxidation reaction), elimination of volatile organic compounds (formaldehyde, benzene, and toluene), and removal/decomposition of other pollutants (Hg0 and SO3).
Journal ArticleDOI
MOF-based materials for photo- and electrocatalytic CO2 reduction
Xiaofang Li,Qi-Long Zhu +1 more
TL;DR: In this article, an overview on the recent progress and development of MOF-based materials for catalytic CO2 reduction are summarized by categorizing the types of the MOFbased materials and the origin of the active sites.
Journal ArticleDOI
Emerging Dual-Atomic-Site Catalysts for Efficient Energy Catalysis
Weiyu Zhang,Yuguang Chao,Wenshu Zhang,Jinhui Zhou,Fan Lv,Kai Wang,Fangxu Lin,Heng Luo,Jing Li,Meiping Tong,Erkang Wang,Shaojun Guo +11 more
TL;DR: In this article, the dual-atomic-site catalysts (DASC) have been the research hotspot in heterogeneous catalysis because of their high atomic utilization efficiency, outstanding activity, and selectivity.
Journal ArticleDOI
Emerging low-nuclearity supported metal catalysts with atomic level precision for efficient heterogeneous catalysis
TL;DR: In this article , a review comprehensively outlines the recent exciting advances on the supported atomically dispersed metal catalysts with emphasis on the deeper understanding of the synergistic interactions among multiple metal atoms and underlying structure-performance relationships.
Journal ArticleDOI
Synthetic strategies of supported atomic clusters for heterogeneous catalysis.
TL;DR: This perspective presents the latest progress of the synthesis of supported atomic clusters, highlights how the structure affects catalytic properties, and discusses the limitations as well as prospects.
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.
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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
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
Single-atom catalysis of CO oxidation using Pt1/FeOx
Botao Qiao,Aiqin Wang,Xiaofeng Yang,Lawrence F. Allard,Zheng Jiang,Yi-Tao Cui,Jingyue Liu,Jingyue Liu,Jun Li,Tao Zhang +9 more
TL;DR: Density functional theory calculations show that the high catalytic activity correlates with the partially vacant 5d orbitals of the positively charged, high-valent Pt atoms, which help to reduce both the CO adsorption energy and the activation barriers for CO oxidation.