Journal ArticleDOI
First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO2 hydrogenation to C1 & C2 oxygenates on Pd surfaces
TLDR
In this paper, the authors predicted the activity plots of C1 and C2 oxygenates as a function of temperature and pressure on both stepped Pd(211) and flat Pd (111) surfaces according to the reaction network consisting of ∼150 elementary steps.About:
This article is published in Catalysis Science & Technology.The article was published on 2021-07-19. It has received 3 citations till now. The article focuses on the topics: Transition state.read more
Citations
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Structure Sensitivity of Ethanol Steam Reforming over the Rh Catalyst: Reaction Kinetics and Deactivation Mechanisms
Huanyang Wu,Bolun Yang +1 more
TL;DR: In this paper , the authors used density functional theory calculations and microkinetic modeling to study the structure sensitivity of ESR over the Rh catalyst, with stepped and terraced Rh(1 1 1) as models.
Journal ArticleDOI
Microkinetic Simulations of Methanol-to-Olefin Conversion in H-SAPO-34: Dynamic Distribution and Evolution of the Hydrocarbon Pool and Implications for Catalytic Performance
TL;DR: In this article , the authors performed microkinetic simulations in a three-site model to study the methanol-to-olefin (MTO) conversion in industrially relevant H-SAPO-34 zeolite under a wide range of operating conditions.
Journal ArticleDOI
Recent Advances in the Technologies and Catalytic Processes of Ethanol Production
Mohd Nor Latif,Wan Nor Roslam Wan Isahak,Alinda Samsuri,Siti Zubaidah Hasan,Wan Nabilah Manan,Zahira Yaakob +5 more
TL;DR: In this article , an updated overview of recent developments in the new technologies and operations in ethanol production, such as the hydration of ethylene, biomass residue, lignocellulosic materials, fermentation, electrochemical reduction, dimethyl ether, reverse water gas shift, and catalytic hydrogenation reaction is presented.
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
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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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
Recent advances in catalytic hydrogenation of carbon dioxide
TL;DR: A critical review of recent developments in hydrogenation reaction, with emphases on catalytic reactivity, reactor innovation, and reaction mechanism, provides an overview regarding the challenges and opportunities for future research in the field.