“…In this work, we performed systematic DFT computations to evaluate the feasibility of maintaining the dual dissociative O 2 species ( d O 2 ) over a range of M 1 /PTA SACs (M = Mn, Fe, Co, Ni, Ru, Rh, Pd, Re, Os, Ir, and Pt) in gas and 12 commonly used solvents including THF, 48 water, CCl 4 , PhH (Ph = –C 6 H 5 ), PhCl, PhMe, acetone (ACE), MeOH, EtOH, MeCN, dimethyl sulfoxide (DMSO) and CHCl 3 , aiming at developing a generally viable strategy for CH 4 and H 2 purification. Our computational results show that the high activity of dual ROS can be maintained in Re 1 /PTA and Os 1 /PTA SACs across all tested cases.…”