The adsorption of palmitic acidon Ni2 P(001)has beentheoretically studied by using thegeneralized gradient approximation (GGA)with PBE functional,as well as the doubled numerical with polarization basis sets(DNP). There are three kinds of chemi-sorption,(a)the carboxyl group in palmitic acid adsorbed on Ni siteand para-Psite,(b)the carboxyl group in palmitic acid adsorbed on Ni site and ortha-P site and(c)the -C=O adsorbed on Ni center. Among thethree chemisorptions,(a)is the most sable. In the chemisorption(a),0. 094 eelectron are transferred from palmitic acid to Ni2P(001)surface. This result provides some insight into the catalytic deoxidation mechanism of palmitic acid on Ni2 P(001)surface.%本文采用广义梯度近似GGA中PBE交换相关泛函和DNP基组,研究了棕榈酸分子在Ni2P(001)表面上的吸附作用.计算结果表明,有三种类型的化学吸附,第一种为棕榈酸中的羧基与Ni中心及其对位中心发生相互作用;第二种为棕榈酸中的羧基与Ni中心及其邻位中心发生相互作用;第三种为棕榈酸中的-C=O基仅与Ni中心发生相互作用.其中,第一种为最稳定的吸附形态,其棕榈酸转移了0.094 e电子到Ni2P(001)表面上.这一结果为研究棕榈酸在Ni2 P(001)表面上的催化脱氧机理提供了一定的基础.
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