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Atomically dispersed nickel as coke-resistant active sites for methane dry reforming

TLDR
Experimental and computational studies reveal that isolated Ni atoms are intrinsically coke-resistant due to their unique ability to only activate the first C-H bond in CH4, thus avoiding methane deep decomposition into carbon and offers new opportunities to develop large-scale DRM processes using earth abundant catalysts.
Abstract
Dry reforming of methane (DRM) is an attractive route to utilize CO2 as a chemical feedstock with which to convert CH4 into valuable syngas and simultaneously mitigate both greenhouse gases. Ni-based DRM catalysts are promising due to their high activity and low cost, but suffer from poor stability due to coke formation which has hindered their commercialization. Herein, we report that atomically dispersed Ni single atoms, stabilized by interaction with Ce-doped hydroxyapatite, are highly active and coke-resistant catalytic sites for DRM. Experimental and computational studies reveal that isolated Ni atoms are intrinsically coke-resistant due to their unique ability to only activate the first C-H bond in CH4, thus avoiding methane deep decomposition into carbon. This discovery offers new opportunities to develop large-scale DRM processes using earth abundant catalysts.

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Single-Atom Catalysts across the Periodic Table.

TL;DR: A compositional encyclopedia of SACs is provided, celebrating the 10th anniversary of the introduction of this term, and examines the coordination structures and associated properties accessed through distinct single-atom-host combinations and relate them to their main applications in thermo-, electro-, and photocatalysis.
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Surface Coordination Chemistry of Atomically Dispersed Metal Catalysts.

TL;DR: This review will illustrate how the local and vicinal coordination species on different support systems act together with the dispersed catalytic metal center to determine the catalytic activity, selectivity, and stability of ADCs.
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Nanoscale engineering of catalytic materials for sustainable technologies.

TL;DR: This Review summarizes how distinct approaches to nanostructural engineering enhance features that determine the selectivity and stability of catalysts and highlights breakthroughs towards their commercialization.
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A review of recent efforts to promote dry reforming of methane (DRM) to syngas production via bimetallic catalyst formulations

TL;DR: A review of the recent literature achievements on DRM using bimetallic catalyst formulations is provided in this paper in a comprehensive and comparative manner, where the authors provide a detailed analysis of the current state-of-the-art.
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.

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.
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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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A climbing image nudged elastic band method for finding saddle points and minimum energy paths

TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
Journal ArticleDOI

ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT.

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.
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