Electron transfer pathways and spin–spin interactions in Mo- and Cu-containing oxidoreductases

How advances in theoretical chemistry meet industrial expectations in electrocatalysts for water splitting

“…4 Because spin-dependent interactions can positively impact on oxygen electrochemistry, [5][6][7][8][9][10][11][12][13] our focus in understanding non-weakly correlated open-shell compositions has been steadily growing since 2015. Spin-potentials enhance biological-, homogeneous-, heterogeneous-, electro-and photocatalysts, [14][15][16][17][18][19][20][21][22][23][24][25] thus any open-shell configuration, whether it is metal, non-metal, 26,27 single site, 14,19,[28][29][30][31][32][33][34][35][36][37][38][39] clusters [40][41][42] or extended systems. [43][44][45][46][47][48] The spin interactions in open-shell configurations based on some 3d and 4d metals/ions are of particular interest in OER (therefore...…”

“…Spin-potentials enhance biological-, homogeneous-, heterogeneous-, electro-and photocatalysts, [14][15][16][17][18][19][20][21][22][23][24][25] thus any open-shell configuration, whether it is metal, non-metal, 26,27 single site, 14,19,[28][29][30][31][32][33][34][35][36][37][38][39] clusters [40][41][42] or extended systems. [43][44][45][46][47][48] The spin interactions in open-shell configurations based on some 3d and 4d metals/ions are of particular interest in OER (therefore in WEL) because they can reduce activation barriers, thus enhancing reaction kinetics.…”