Journal ArticleDOI
Optimizing Active Sites for High CO Selectivity during CO2 Hydrogenation over Supported Nickel Catalysts
Thalita S. Galhardo,Adriano H. Braga,Bruno H. Arpini,János Szanyi,Renato V. Gonçalves,Bruno F. Zornio,Caetano R. Miranda,Liane M. Rossi +7 more
TLDR
In this paper, the selectivity of supported Ni catalysts prepared by the traditional impregnation method was investigated and it was shown that the selected Ni catalyst has a high selectivity.Abstract:
Controlling the selectivity of CO2 hydrogenation catalysts is a fundamental challenge. In this study, the selectivity of supported Ni catalysts prepared by the traditional impregnation method was f...read more
Citations
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Journal ArticleDOI
Ionic nickel embedded in ceria with high specific CO2 methanation activity.
M. Barreau,Jun Li,Jinming Zhang,Elisa Borfecchia,Kamil Sobczak,Luca Braglia,Jean-Jacques Gallet,Piero Torelli,Hua Guo,Sen Lin,Spyridon Zafeiratos +10 more
TL;DR: In this article , Ni-doped CeO2 nanoparticles were tested for CO2 methanation showing an extremely high Ni mass-specific activity and CH4 selectivity.
Journal ArticleDOI
Surfactants Used in Colloidal Synthesis Modulate Ni Nanoparticle Surface Evolution for Selective CO2 Hydrogenation.
Xiangru Wei,Grayson Johnson,Yifan Ye,Meiyang Cui,Shenshen Yu,Yihua Ran,Jun Cai,Zhi Liu,Xin Chen,Wenpei Gao,Tommy Yunpu Zhao,Frédéric Perros,Ethan J. Crumlin,Xu Zhang,Robert J. Davis,Zhangxiong William Wu,Sen Zhang +16 more
TL;DR: In this article , an ambient-pressure X-ray photoelectron spectroscopy study, coupled with in situ environmental transmission electron microscopy, infrared spectrograph, and theoretical calculations, elucidate the surface catalytic sites of colloidal Ni nanoparticles for CO2 hydrogenation.
Journal ArticleDOI
Breaking the Linear Scaling Relationship of the Reverse Water–Gas–Shift Reaction via Construction of Dual-Atom Pt–Ni Pairs
TL;DR: In this paper , dual-atom Pt-Ni catalysts were designed for reverse water-gas-shift (RWGS) reactions, which achieved a CO selectivity as high as 99.8% and a space-time yield of 157.2 μmol CO gcat-1 s−1 at atmospheric pressure.
Journal ArticleDOI
Ionic Nickel Embedded in Ceria with High Specific CO <sub>2</sub> Methanation Activity
TL;DR: In this paper , Ni-doped CeO2 nanoparticles were tested for CO2 methanation showing an extremely high Ni mass-specific activity and CH4 selectivity.
Journal ArticleDOI
Optimization of Co-Ni-Mg-Al mixed-oxides CO2 methanation catalysts with solution combustion synthesis: On the importance of Co incorporation and basicity
Paulina Summa,Katarzyna Świrk Da Costa,Jithin Gopakumar,Bogdan Samojeden,Monika Motak,Magnus Rønning,Wouter van Beek,Patrick Da Costa +7 more
TL;DR: In this paper , solution combustion synthesis was used to optimize the introduction of cobalt to the Ni-Mg-Al oxide matrix, and three synthesis strategies were applied to obtain different morphologies and study their catalytic performance.
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
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
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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.