Facet effect of In2O3 for methanol synthesis by CO2 hydrogenation: A mechanistic and kinetic study
TL;DR: In this article, the authors performed density functional theory (DFT) calculation and micro-kinetic modeling to study the methanol synthesis from CO2 hydrogenation on indium-terminated In2O3(100), defective In2 O3(110), and In2 o3(111) surfaces.
About: This article is published in Surfaces and Interfaces.The article was published on 2021-08-01. It has received 9 citations till now. The article focuses on the topics: Catalysis.
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TL;DR: In this article , the effect of surface basicity on CO 2 hydrogenation to methanol was investigated, and it was found that MgO increased the dispersed CuO species and strengthened surface-basicity, leading to higher S Cu and electron density on Cu surface, respectively, which promoted CO 2 conversion.
14 citations
TL;DR: In this article, a mechanistic study on the support effect (ZrO2 and CeO2) of In2O3 catalysts in CO2 hydrogenation by a combined experimental and computational approach is presented.
12 citations
TL;DR: In this paper , the authors proposed a solution for the CO2 challenge by using CO2 catalytic hydrogenation (CCHH) to solve the problem of CO2 emissions.
8 citations
TL;DR: In this paper , the critical factors affecting the CO 2 activation and conversion and the formation of the target products, as well as the stability over the tandem catalysts are summarized, and an outlook is provided.
8 citations
TL;DR: In this article , the graphene oxide (GO) modified In2O3 composite catalyst was applied for CO2 hydrogenation to methanol, which significantly promoted the formation of hexagonal In 2O3 (h-In 2O 3 ) and inhibited the deep reduction of h-In2O 3 to element In.
5 citations
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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.
Abstract: Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif
146,533 citations
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.
Abstract: A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.
51,059 citations
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Abstract: Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report a gradient-corrected exchange-energy functional with the proper asymptotic limit. Our functional, containing only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
45,683 citations
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.
Abstract: Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets. The method is applied to calculations of the enthalpy of formation of a set of molecules and solids. We find that the present numerical localized basis sets yield improved results as compared to previous results for the same functionals. Enthalpies for the formation of H, N, O, F, Cl, and C, Si, S atoms from the thermodynamic reference states are calculated at the same level of theory. It is found that the performance in predicting molecular enthalpies of formation is markedly improved for the Perdew–Burke–Ernzerhof [Phys. Rev. Lett. 77, 3865 (1996)] functional.
8,496 citations
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.
Abstract: Owing to the increasing emissions of carbon dioxide (CO2), human life and the ecological environment have been affected by global warming and climate changes. To mitigate the concentration of CO2 in the atmosphere various strategies have been implemented such as separation, storage, and utilization of CO2. Although it has been explored for many years, hydrogenation reaction, an important representative among chemical conversions of CO2, offers challenging opportunities for sustainable development in energy and the environment. Indeed, the hydrogenation of CO2 not only reduces the increasing CO2 buildup but also produces fuels and chemicals. In this critical review we discuss recent developments in this area, with emphases on catalytic reactivity, reactor innovation, and reaction mechanism. We also provide an overview regarding the challenges and opportunities for future research in the field (319 references).
2,539 citations