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• Co-, Ni-, and Ru-based catalysts show good primary amine selectivity. • The competitive adsorption of FAM and H 2 suppresses its excessive hydrogenation. • The adsorption energies of FAM on Co, Ni, and Ru surfaces are calculated. • The activation energy is not the key factor in determining the FAM hydrogenation. In addition to the main reaction, understanding the structure-activity relationship in the side reactions is another important goal for catalysis science. In this work, the catalytic activities and selectivities of various active metals were studied in the reductive amination of furfural (FAL). Compared with Co- and Ni-based catalysts, the excessive hydrogen of furfurylamine (FAM) was found over Ru-based catalysts at much higher reaction temperature (130 vs. 50 °C). Moreover, the evaluation of FAM hydrogenation undoubtedly substantiated the intimate relationship between H 2 reaction pressure and catalytic activity. Combining the theoretical and experimental results, it is clearly verified that the active metal determines the excessive hydrogen of FAM by affecting the competitive adsorption of FAM and H on the active sites. [Display omitted] [ABSTRACT FROM AUTHOR]