File Name : figs1.tif Caption : tuning of the ru₃ site configuration in the synergistic ru₁-ru₃@mos₂ catalyst. (a) perpendicular placement of the ru₃ cluster; (b) inverted placement of the ru₃ cluster; (c) parallel placement of the ru3 cluster. File Name : figs2.tif Caption : the influence of different sulfur vacancy positions on the catalyst structure, (a) distant vacancy; (b) adjacent vacancy. File Name : figs3.tif Caption : the reference catalysts formed by loading ru single atom or ru₃ cluster alone. (a) ru₁@mos₂; (b) ru₃@mos₂. File Name : figs4.tif Caption : construction of the ru₁-ru₃@mos₂ catalyst under different loading sequences. File Name : figs5.tif Caption : energy evolution trend and structural snapshots at different time points of the ru₁-ru₃@mos₂ system in 0-10 ps neural network molecular dynamics simulations. File Name : figs6.tif Caption : the three dimensional distribution of electron localization function map. red regions indicate electron density accumulation, the black dashed circle indicates the electron delocalization region of the ru species. File Name : figs7.tif Caption : parallel, vertical, and inclined adsorption configurations of phenol for (a) ru₁-i-ad (b) ru₃-i-ad (s, yellow; mo, green; ru, pink; c, gray; h, white). File Name : figs8.tif Caption : activation energy barriers of ru₁@mos₂ and ru₃@mos₂ for the c-o bond cleavage in the first elementary step. File Name : figs9.tif Caption : schematic of the cohp for the c-o bond in free gaseous phenol before adsorption. File Name : figs10.tif Caption : minimum energy pathway for the step c₆h₅oh*→ts1→c₆h₅*+oh* in the main-text fig. 3a, calculated with the catalyst substrate structurally constrained.