File Name : figure s1.jpg

Caption : figure s1. top and side views of geometrical structures of bn-tm-g.

File Name : figure s2.jpg

Caption : figure s2. the calculated density of states of : (a) bn-sc-g, (b) bn-ti-g, (c) bn-v-g, (d) bn-cr-g, (e) bn-mn-g, (f) bn-fe-g, (g) bn-co-g, (h) bn-ni-g and (i) bn-cu-g. the fermi level is set as zero in dotted lines.

File Name : figure s3.jpg

Caption : figure s3. optimized structures for the adsorption of one h atom and two h atoms on bn-tm-g.

File Name : figure s4.jpg

Caption : figure s4. calculated adsorption free energies for the first h atoms (δg(*h) in ev) and the second h atoms (δg(*hh) in ev) on the bn/sc/g, bn/ti/g, bn/v/g, bn/cr/g and bn/mn/g catalysts.