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Wan-Ying Wang

Bio: Wan-Ying Wang is an academic researcher from Nankai University. The author has contributed to research in topics: Catalysis & Chemistry. The author has an hindex of 1, co-authored 1 publications receiving 10 citations.

Papers
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TL;DR: In this paper, a density functional theory was used to study dry reforming and its related processes on the Ru(0001) surface, and the results showed that CO2 dissociation occurred mainly by direct dissociation and O* produced by CO 2 dissociation was the main oxidant of intermediates on the surface of Ru (0001).

18 citations

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TL;DR: In this article , the effect of surface doping concentration of Mo on the catalytic activity and carbon deposition resistance of Ni-based catalysts was investigated using density functional theory (DFT) combined with microkinetic simulation.

9 citations

Journal ArticleDOI
TL;DR: The first principles-based microkinetic simulation of the dry reforming of methane over Ru(0001) was presented by Wang et al. as mentioned in this paper , where the first principle was based on the first principles of the first-order logic.

Cited by
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TL;DR: In this paper, the progress in the development of non-precious catalytic materials has been discussed from a theoretical point of view, such as the interaction of reaction intermediates with particular crystal facets (typically active sites in the reaction), combined with electronic structure insights, directly influencing the kinetic behaviour of the catalyst system.
Abstract: It is worthwhile to invest in the development of CO2 reforming of methane, as it presents a promising alternative for transforming two global warming gases into a very versatile product such as syngas. A syngas rich feed gas presents extensive prospects for existing downstream industrial processes for producing valuable fuels and chemicals. The commercialization of the DRM process greatly depends upon the development of low cost, non-precious transition metal-based catalysts, to provide a desirable balance between catalytic activity and stability. In this review, the progress in the advancements of non-precious catalytic materials have been discussed from a theoretical point of view. A theoretical perspective gives an opportunity to gain fundamental information at the atomic level, such as the interaction of reaction intermediates with particular crystal facets (typically active sites in the reaction), combined with electronic structure insights, directly influencing the kinetic behaviour of the catalyst system. Theoretical insights into the DRM reaction mechanisms on non-precious Ni-based bimetallic and transition metal phosphide catalysts are extensively discussed, together with the mitigation mechanisms to avoid carbon deposition and catalyst deactivation under DRM reaction conditions. Prospects of future development of DRM are also provided, highlighting the importance of computational chemistry studies in the development of the next-generation advanced DRM catalysts.

24 citations

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TL;DR: In this article, a review of the advances in the experimental and theoretical approaches for CO2 activation and conversion to C1 products via heterogeneous catalytic routes is presented, which can significantly pave the way to sustainably produce chemicals and fuels and mitigate the additional CO2 load.

12 citations

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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.

9 citations

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TL;DR: In this paper , the effect of the Ru particles' micro-morphology on the CO2 methanation was studied theoretically, and it was shown that the Ru nanoparticles with more fractions of five-coordinated Ru-Ru configurations would be beneficial for CO2 meta-hanation.

7 citations