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Effect of metal catalyst on the mechanism of hydrogen spillover in three-dimensional covalent-organic frameworks
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Hydrogen spillover mechanism of metal-supported covalent-organic frameworks COF-105 is investigated by means of the density functional theory, and the effects of metal catalysts M_4(Pt_4, Pd_4, and Ni_4) on the whole spillover process are systematically analyzed. These three metal catalysts exhibit several similar phenomena:(i) they prefer to deposit on the tetra(_4-dihydroxyborylphenyl) silane(TBPS) cluster with surface-contacted configuration;(ii) only the H atoms at the bridge site can migrate to 2,3,6,7,10,11-hexahydroxy triphenylene(HHTP) and TBPS surfaces, and the migration process is an endothermic reaction and not stable;(iii) the introduction of M_4 catalyst can greatly reduce the diffusion energy barrier of H atoms, which makes it easier for the H atoms to diffuse on the substrate surface. Differently, all of the H2 molecules spontaneously dissociate into H atoms onto Pt_4 and Pd_4clusters. However, the adsorbed H2 molecules on Ni_4 cluster show two types of adsorption states: one activated state with stretched H–H bond length of 0.88 ?A via the Kubas interaction and five dissociated states with separated hydrogen atoms. Among all the M_4 catalysts, the orders of the binding energy of M_4 deposited on the substrate and average chemisorption energy per H2 molecule are Pt_4Ni_4Pd_4. On the contrary, the orders of the migration and diffusion barriers of H atoms are Pt_4Ni_4Pd_4, which indicates that Pt_4 is the most promising catalyst for the hydrogen spillover with the lowest migration and diffusion energy barriers. However, the migration of H atoms from Pt_4 toward the substrate is still endothermic. Thus direct migration of H atom from metal catalyst toward the substrate is thermodynamically unfavorable. 相似文献
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The research of superhydrophobic materials has attracted many researchers' attention due to its application value and prospects.In order to expand the serviceable range,people have investigated various superhydrophobic materials.The simple and easy preparation method has become the focus for superhydrophobic materials.In this paper,we present a program for preparing a rough surface on an aluminum foil,which possesses excellent hydrophobic properties after the treatment with low surface energy materials at high vacuum.The resulting contact angle is larger than 160° and the droplet cannot freeze on the surface above-10 ℃.Meanwhile,the modified aluminum foil with the thickness of less than 100 μm can be used as an ideal flexible applied material for superhydrophobicity/anti-icing. 相似文献
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