Table 1. Various Sites on the M.CA, M.TC, and B.TC Systems We Considered and the Overpotential of the Corresponding Systems During the HER.

system (M.CA)	overpotential (η)	system (M.TC)	overpotential (η)	system (B.TC)	overpotential (η)
N-site-M-MCA	2.07	S-site-TC-M.TC	–1.22	C-site-TC-B.TC	1.601
C-site-M-MCA	2.47	C-site-TC-M.TC	–1.07	S-site-TC-B.TC	0.97
N-site-CA-MCA	2.43	C–S-site-M.TC	0.35	C–S-site-B.TC	0.2
C-site-CA-MCA	2.59