Xinlan Wang

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The cycloaddition chemistry of several representative unsaturated hydrocarbons (1,3-butadiene, benzene, ethylene, and acetylene) and a heterocyclic aromatic (thiophene) on a Si(111)-7x7 surface has been explored by means of density functional cluster model calculations. It is shown that (i) 1,3-butadiene, benzene, and thiophene can undergo both [4+2]-like(More)
By using density-functional theory (DFT) calculations, the dissociation of CH4 on various metal surfaces, including Ni, Cu, Ru, Pd, Pt, Ir, Co, Au, and Rh, is systematically explored. For all the explored face-centered cubic (fcc) metal substrates, the (100) surface is found to be more active than the (111) surface, which explains the higher activity of the(More)
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