Journal ArticleDOI
Formation and influence of surface hydroxyls on product selectivity during CO2 hydrogenation by Ni/SiO2 catalysts
Tiancheng Pu,Tiancheng Pu,Liang Shen,Xianglin Liu,Xinyu Cao,Jing Xu,Israel E. Wachs,Minghui Zhu +7 more
TLDR
In this paper, the authors characterized surface hydroxyl formation on metallic Ni sites and Ni-SiO2 interfacial region of Ni/SiO 2 during CO2 hydrogenation with the aid of H2-TPR, CO-Tpr, quasi in situ XPS and in situ DRIFTS of adsorbed CO.About:
This article is published in Journal of Catalysis.The article was published on 2021-08-01. It has received 21 citations till now. The article focuses on the topics: Catalysis & Nickel.read more
Citations
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Journal ArticleDOI
Multi-heterointerfaces for selective and efficient urea production
TL;DR: In this paper , a graphdiyne on the surface of cobalt-nickel mixed oxides was used for the highly selective synthesis of industrial urea by in situ growth.
Journal ArticleDOI
Dependency of CO2 Methanation on the Strong Metal-Support Interaction for Supported Ni/CeO2 Catalysts
TL;DR: The strong metal-support interaction (SMSI) for supported Ni/CeO2 catalysts with different CeO2 nanomorphologies was systematically explored in this article .
Journal ArticleDOI
Influence of Support Textural Property on CO2 to Methane Activity of Ni/SiO2 Catalysts
Arjun Cherevotan,B. K. Samanta Ray,Sathyapal R. Churipard,Kamalpreet Kaur,Ujjal K. Gautam,Chathakudath P. Vinod,Sebastian C. Peter +6 more
TL;DR: In this article , the role of physicochemical textural properties of inert support on the catalyst activity was elucidated by impregnating Ni on ordered mesoporous silica (SBA-15 and MCM-41) and non-mesoporous (nMPS).
Journal ArticleDOI
Revealing the dependence of CO2 activation on hydrogen dissociation ability over supported nickel catalysts
Journal ArticleDOI
Modified Ni–Carbonate Interfaces for Enhanced CO2 Methanation Activity: Tuned Reaction Pathway and Reconstructed Surface Carbonates
Xuqiang Shen,Zizhou Wang,Qiaojuan Wang,Chantsalmaa Tumurbaatar,Tungalagtamir Bold,Wen Yao Liu,Yihu Dai,Yongming Tang,Yanhui Yang +8 more
TL;DR: A Ni/Zr-La2O2CO3 catalyst with interfaces between Ni metal and Zr-modified carbonate support was used for atmospheric CO2 methanation reaction, exhibiting 81% conversion and 99.6% CH4 selectivity at 300 °C as discussed by the authors .
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
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.
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