【摘要】 利用原子集团多重散射理论计算甲酸在Cu(110)表面催化分解中间产物HCOO(for-mate)的O原子K边X射线吸收精细结构谱,证实formate吸附在Cu(110)表面长方元胞的短桥位,求得C—O键长等于1.26±0.01,Cu—O键长为1.975±0.02,O—C—O键角处于130°—134°范围内。上述结果与光电子衍射谱的分析结论一致。更多还原

【Abstract】 Using the multiple scattering cluster method (MSC), we have calculated the oxygen K-edge NEXAFS spectra of formate molecule which is the intermediate in the catalytic decomposition of formic acid over Cu(110) surface. The calculation shows that the formate is adsorbed at the short-bridge site of Cu(110) surface, the bond-lengths Lc-0 and LCu-o are 1.26±0.01A and 1.975±0.02A respectively, the O-C-O bond angle is in the range of 130°-134°? This result agrees with that of photoelectron diffraction, and demonstrates that the multiple scattering cluster method is an effective one for the surface structure determination.更多还原