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Probing the role of surface hydroxyls for Bi, Sn and In catalysts during CO2 Reduction
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In this paper, Electrodeposited Bi, Sn and In catalysts are employed as model catalysts to investigate the nature of active sites and the influence of surface hydroxyls on the formation of formate during CO2 electroreduction (CO2RR).Abstract:
Electrodeposited Bi, Sn and In catalysts are employed as model catalysts to investigate the nature of active sites and the influence of surface hydroxyls on the formation of formate during CO2 electroreduction (CO2RR). With SEM, XPS, in situ XRD, electrochemical measurements and DFT calculations, the active sites are Bi0, SnO and In2O3, with their affinities to hydroxyls following the trend of Bi0read more
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Rational Catalyst and Electrolyte Design for Co2 Electroreduction Towards Multicarbon Products
TL;DR: In this article, the authors discuss strategies to achieve high C2+ selectivity through rational design of the catalyst and electrolyte, focusing on findings extracted from in situ and operando characterizations.
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Highly dispersed Bi clusters for efficient rechargeable Zn−CO2 batteries
TL;DR: In this paper , an atomically dispersed Bix clusters supported on hollow carbon spheres (BiC/HCS) was proposed as an excellent cathode for Zn−CO2 battery, achieving a maximal formate faradaic efficiency of 97 ± 2% at − 0.6 V vs RHE as well as good durability.
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Progress in Regulating Electronic Structure Strategies on Cu-Based Bimetallic Catalysts for CO2 Reduction Reaction
Chunyang Yin,Qingwen Li,Jun Zheng,Yaqiong Ni,Huiqiong Wu,Anna-Lena Kjøniksen,Chuntai Liu,Yong Lei,Yi Zhang +8 more
TL;DR: In this paper , the influence of the electronic structure of materials on the catalytic performance of Cu-based bimetallic catalysts was analyzed, focusing on the application of four methods of Heterostructure Engineering, Alloy Engineering, Defect design Engineering and Surface modification Engineering.
Journal ArticleDOI
Atomically dispersed Sn modified with trace sulfur species derived from organosulfide complex for electroreduction of CO2
TL;DR: In this article , atomically-dispersed Sn nanoclusters modified with the trace of sulfur doping are proposed to efficiently electroreduce CO2 to C1 chemicals, which exhibits a high Faradaic efficiency (90%) for carbonaceous products at a moderate overpotential (0.75 V).
Journal ArticleDOI
Atomically Dispersed Sn Modified with Trace Sulfur Species Derived from Organosulfide Complex for Electroreduction of CO2
TL;DR: In this article, atomically-dispersed Sn nanoclusters modified with the trace of sulfur doping are proposed to efficiently electroreduce CO2 to C1 chemicals, which exhibits a high Faradaic efficiency (90%) for carbonaceous products at a moderate overpotential (0.75 V).
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
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.