Journal ArticleDOI
Thermal Transformation of Molecular Ni2+–N4 Sites for Enhanced CO2 Electroreduction Activity
Young Jin Sa,Young Jin Sa,Young Jin Sa,Hyejin Jung,Dongyup Shin,Hu Young Jeong,Stefan Ringe,Hyungjun Kim,Yun Jeong Hwang,Yun Jeong Hwang,Sang Hoon Joo +10 more
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In this article, atomically dispersed nickel sites complexed on nitrogen-doped carbon (Ni−N/C) have demonstrated considerable activity for the selective electrochemical carbon dioxide reduction reaction (CO2RR) to...Abstract:
Atomically dispersed nickel sites complexed on nitrogen-doped carbon (Ni–N/C) have demonstrated considerable activity for the selective electrochemical carbon dioxide reduction reaction (CO2RR) to ...read more
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Single-atom catalysis in advanced oxidation processes for environmental remediation.
TL;DR: In this paper, the authors highlight the synthetic strategies, characterisation, and computation of carbon-based SACs, and for the first time, showcase their innovative applications in advanced oxidation processes.
Journal ArticleDOI
Understanding the structure-performance relationship of active sites at atomic scale
Runze Li,Dingsheng Wang +1 more
Posted Content
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.
Journal ArticleDOI
Structure Sensitivity in Single-Atom Catalysis toward CO2 Electroreduction
TL;DR: Owing to unique electronic structure and high atom utilization, single-atom catalysts (SACs) have displayed unprecedented activity and selectivity toward a wide range of catalytic reactions.
Unified mechanistic understanding of CO2 reduction to CO on transition metal and single atom catalysts
TL;DR: In this article, a unified mechanistic picture of CO2 reduction to CO on transition metal and single atom catalysts is presented, including the decisive CO2* and COOH* binding strengths.
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
ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT.
Bruce Ravel,Matthew Newville +1 more
TL;DR: A software package for the analysis of X-ray absorption spectroscopy (XAS) data is presented, based on the IFEFFIT library of numerical and XAS algorithms and is written in the Perl programming language using the Perl/Tk graphics toolkit.
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.