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The effect of phosphorus-doped Pd(111) catalyst for the formic acid (HCOOH) dissociation has been investigated by using the density functional theory. The adsorption configurations and active sites of the intermediates involved in the HCOOH dissociation on the Pd/P(111) surface are studied. Our results showed that the doping of P on Pd catalyst could strengthen the adsorption of the intermediates...
Tensile strain is widespread on the catalyst surface due to the lattice mismatch between the catalyst and substrate, such as Cu/MgO in this work. Thus, it is important to investigate the influence of tensile strain on the catalytic properties. In this study, we have investigated the CH4 dissociation on Cu(100) surface by considering the tensile strain. Our results showed that compared with the unstrained...
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