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本文用ＤＶ－Ｘ＿α量子化学方法计算了甲烷化催化剂Ｎｉ一ＬａＯ＿ｘ／ｒ－Ａｌ＿２Ｏ＿３中载体及助剂与镍相互作用模型的电子结构，由计算结果发现，缺氧型稀土氧化物（ＬａＯ＿ｘ）是一个好的电子给予体，镍与载体ｒ－Ａｌ＿２Ｏ＿３作用后，电子由镍向载体转移，表面镍处于缺电子状态，稀土氧化物助剂与镍相互作用后，电子向镍转移．由此推断在Ｎｉ／ｒ－Ａｌ＿２Ｏ＿３催化剂中添加稀土氧化物助剂，将使表面镍的缺电子状态得以缓解，表面镍富集电子，从而有利于对吸附的ＣＯ分子的激活．
In this paper, the electron structure of the interaction between Ni-LaO_x / r-Al_2O_3 support and nickel in the methanation catalyst was calculated by DV-X_α quantum chemistry method. It was found from the calculation results that the anaerobic rare earth oxide (LaO_x) Good electron donor, nickel and the carrier r-Al_2O_3 role, the electron transfer from nickel to the carrier, the surface of the nickel is in an electron deficient state, the rare earth oxide promoter and nickel interaction, the electron transfer to nickel. It is inferred that the addition of a rare earth oxide promoter to the Ni / r-Al 2 O 3 catalyst will alleviate the deficient surface state of nickel and enrich nickel on the surface, which is favorable for the activation of adsorbed CO molecules.