摘要：Our recent theoretical studies have screened out CuCs-doped Ag-based promising catalysts for ethylene epoxidation[ACS Catal.11,3371(2021)].The theoretical results were based on surface modeling,while in the actual reaction process Ag catalysts are particle *** this work,we combine density functional theory(DFT),Wulff construction theory,and micro kinetic analysis to study the catalytic performance of Ag catalysts at the particle *** demonstrates that the CuCs-doped Ag catalysts are superior to pure Ag catalysts in terms of selectivity and activity,which is further proved by experimental *** characterization analysis finds that both Cu and Cs dopant promote particle growth as well as particle dispersion,resulting in a grain boundary-rich Ag ***,CuCs also facilitate electrophilic atomic oxygen formation on catalyst surface,which is benefitial for ethylene oxide formation and *** work provides a case study for catalyst design by combining theory and experiment.

摘要：Cobalt nanoparticles(NPs)catalysts are extensively used in heterogeneous catalytic reactions,and the addition of alkali metal promoters is a common method to modulate the catalytic performance because the catalyst's surface structures and morphologies are sensitive to the addition of ***,the underlying modulation trend remains ***,the adsorption of alkali metal promoters(Na and K)on the surfaces of face-centered-cubic(FCC)and hexagonal-closest packed(HCP)polymorphous cobalt was systematically investigated using density functional ***,the effect of alkali promoters on surface energies and nanoparticle morphologies was revealed on the basis of Wulff *** FCC-Co,the exposed area of the(111)facet in the nanoparticle increases with the adsorption coverage of alkali metal ***,the(311),(110),and(100)facets would disappear under the higher adsorption coverage of alkali *** HCPCo,the Wulff morphology is dominated by the(0001)and(1011)facets and is independent of the alkali metal adsorption *** work provides insights into morphology modulation by alkali metal promoters for the rational design and synthesis of cobalt-based nanomaterials with desired facets and morphologies.

摘要：Metal‐organic frameworks(MOFs)are a series of highly porous crystalline materials,which are built from inorganic metal nodes and organic linkers through coordination *** unique porous structural features(such as high porosity,high surface areas,and highly ordered nanoporous structures)and designable structures and compositions have facilitated their use in gas capture,separation,catalysis,and energy storage and ***,the design and synthesis of pure MOFs and their derivatives have opened new routes to develop highly efficient electrocatalysts toward oxygen reduction reactions(ORR)and oxygen evolution reactions(OER),which are the core electrode reactions in many energy storage and conversion techniques,such as metal‐air batteries and fuel *** review first discusses recent progress in the synthesis and the electrocatalytic applications of pure MOF‐based electrocatalysts toward ORR or OER,including pure MOFs,MOFs decorated with active species,and MOFs incorporated with conductive *** following section focuses on the advancements of the design and preparation of various MOF‐derived materials-such as inorganic nano‐(or micro‐)structures/porous carbon composites,pure porous carbons,pure inorganic nano‐(or micro‐)structured materials,and single‐atom electrocatalysts-and their applications in oxygen ***,we present a conclusion and an outlook for some general design strategies and future research directions of MOF‐based oxygen electrocatalysts.

摘要：Photocatalytic water splitting with simultaneous degradation of organic pollutants is an effective strategy to alleviate the increasingly serious energy and environmental ***,the photocatalytic activity is restricted by the high charge recombination rate and limited sunlight ***,black phosphorus(BP)with a broad sunlight response range was utilized as a photosensitizer to enhance the photocatalytic performance of the Au/carbon nitride(CN)*** as-prepared BP/Au/CN exhibited a significantly enhanced H_(2) generation rate of 1400.8µmol h^(−1) g^(−1) under UV-vis light irradiation,which is almost 70 times higher than that of bare CN and BP/CN and 2 folds higher than that of the Au/CN ***,the optimal BP/Au/CN sample presented a waste-to-hydrogen production rate of 195.8µmol h^(−1) g^(−1) with the degradation of bisphenol A,verifying the synergistic effect of the ternary *** photocatalytic mechanism was systematically studied by the combination of experiments and theoretical *** improved photocatalytic performance was derived from the overall sunlight absorption ability of BP,effective electron transfer media and plasmonic character of Au nanoparticles,as well as the matched work function and strong interaction of the three components.A unidirectional electron transfer from BP to Au and then to CN was established,which effectively improved the charge transfer capability,resulting from the appropriate Ohmic contact of Au and BP and the Schottky barrier constructed in Au/CN hybrid.