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• Ni 3 In catalyst exhibits an increased formation barrier and lower adsorption strength for C* species. • The coverage of C* species is significantly lower on Ni 3 In than Ni catalysts. • There are more pathways to oxidize carbon-containing species on Ni 3 In catalyst. Dry methane reforming (DMR) reaction has garnered significant attention for its potential in consuming CO 2 for environmental sustainability, as well as utilizing CH 4 as a fossil resource with the highest hydrogen content. In-depth understanding the reaction mechanism with microkinetic modeling is essential for suppressing coke deposition and improving the stability of Ni catalysts. This study investigates the reaction intermediates and pathways of DMR on Ni 3 In alloy, which has been previously identified by theoretical high-throughput screening and experimental results as having improved resistance to carbon accumulation. Energetic profiles, determined through density functional theory calculations, reveal that the Ni 3 In catalyst exhibits an increased formation barrier for C* and lower adsorption strength compared to pure Ni catalyst. Microkinetic analysis using the CatMAP package demonstrates significantly lower carbon coverage on Ni 3 In than Ni catalysts. Importantly, the dissociation of CO 2 plays a critical role in influencing the rate of CO formation, particularly at higher reaction temperatures. Furthermore, through flux analysis, we have identified the main reaction pathways for CO formation and highlighted the multiple pathways for oxidizing carbon-containing species to suppress carbon deposition on Ni 3 In catalyst. These findings not only provide theoretical support for the experimental stability of Ni-In catalysts but also offer valuable insights for the rational design of other Ni-based bimetallic catalysts employed in DMR reactions. [ABSTRACT FROM AUTHOR]

[Display omitted] • Photocatalytic performance of plasma-treated Au catalyst depends on oxide supports. • Plasma-treatment leads to distinct interactions between oxide supports and Au. • Strong interaction between CeO 2 and Au enables high intrinsic activity of Au/CeO 2. • Moderate interaction between TiO 2 and Au favors forming Au-TiO 2 interfacial sites. • Au-TiO 2 interface exhibits low Schottky barrier height for hot-electron transfer. Supported Au nanocatalysts are highly attractive plasmonic nanostructures for visible light (VL) photocatalysis due to their significant promise in direct conversion of solar to chemical energy. A promising strategy to prepare high-performance supported plasmonic Au nanocatalysts is treating the catalysts with plasma, where the support holds the key to constructing active Au-support interfaces by interacting with Au nanoparticles. Herein the role of oxide supports in constructing plasma-treated plasmonic Au nanocatalysts for VL photocatalytic oxidation of CO is studied by comparing effect of plasma treatment on typical oxides of TiO 2 , CeO 2 and Al 2 O 3 supported Au nanocatalysts. After O 2 plasma treatment, CeO 2 supported Au nanocatalyst obtains the highest intrinsic catalytic activity due to its high dispersion of Au nanoparticles induced by strong interaction between CeO 2 and Au and strong oxygen activation ability. The O 2 plasma treatment enables TiO 2 supported Au nanocatalyst to exhibit the largest enhancement in catalytic activity under VL irradiation, which originates from the favorable hot-electron transfer process. This process is not only attributed to the strong surface plasmon resonance of Au nanoparticles and large numbers of Au-TiO 2 interfacial sites that result from moderate interaction between TiO 2 and Au, but also depends on the low Schottky barrier height at Au-TiO 2 interface due to the small work function difference between TiO 2 and metallic Au. This investigation deepens the understanding of the role of oxide supports in constructing plasma-treated supported Au nanocatalysts, and can be instructive for the design and optimization of plasmonic Au nanocatalysts for VL photocatalytic reactions. [ABSTRACT FROM AUTHOR]