. 2021 May 11;6(20):13124–13133. doi: 10.1021/acsomega.1c00908

Table 1. Adsorption Energies of Intermediates (O, OH, and OOH*) in Electronvolt, Reaction Free Energies in Electronvolt of Each Reactive Step along the OER Reaction Pathway and OER/ORR Overpotentials in Volt at Different Active sites for C- and O-doped black and gray arsenene^a.

	ΔG_OH*	ΔG_O*	ΔG_OOH*	ΔG₁	ΔG₂	ΔG₃	ΔG₄	η^OER	η^ORR
A	–0.30	1.11	2.97	–0.30	1.41	1.86	1.94	0.71	1.53
B	0.95	1.64	4.38	0.95	0.69	2.74	0.54	1.52	0.68
C	0.75	1.59	1.92	0.75	0.83	0.33	2.99	1.76	0.89
A	0.74	1.15	4.10	0.74	0.40	2.95	0.81	1.72	0.82
B	1.19	1.44	4.44	1.19	0.25	2.99	0.47	1.76	0.97
A	–0.81	0.87	2.74	–0.81	1.68	1.86	2.17	0.94	2.04
B	–0.01	1.18	3.36	–0.01	1.19	2.18	1.56	0.95	1.24
A	0.33	2.74	3.96	0.33	2.40	1.22	0.95	1.17	0.89
B	0.64	1.22	4.19	0.64	0.58	2.97	0.72	1.74	0.65
A	0.43	1.48	3.50	0.43	1.04	2.00	1.42	0.78	0.79
B	1.14	1.66	4.42	1.14	0.51	2.76	0.49	1.53	0.73
C	0.62	1.54	3.84	0.62	0.91	2.27	1.10	1.04	0.60
A	1.98	1.54	5.26	1.98	–0.44	3.72	–0.34	2.49	1.67
B	1.38	1.69	4.86	1.38	0.31	3.17	0.06	1.94	1.17
C	1.68	1.87	5.00	1.68	0.20	3.13	–0.08	1.90	1.31
A	–0.06	0.16	3.04	–0.06	0.22	2.88	1.88	1.65	1.29
B	0.84	1.25	4.29	0.84	0.41	3.03	0.62	1.80	0.81
A	1.72	1.78	4.89	1.72	0.06	3.11	0.03	1.88	1.20
B	1.50	1.47	4.82	1.50	–0.04	3.35	0.10	2.12	1.27
C	0.77	1.30	4.29	0.77	0.53	2.98	0.62	1.75	0.69

The detailed atomic structures are displayed in Figure S3.

Table 1. Adsorption Energies of Intermediates (O*, OH*, and OOH*) in Electronvolt, Reaction Free Energies in Electronvolt of Each Reactive Step along the OER Reaction Pathway and OER/ORR Overpotentials in Volt at Different Active sites for C- and O-doped black and gray arsenenea.