Table 1. Average bond distances for pristine and gas–adsorbed configurations.

Structure	Bond type
	P–P (Å)	Ti–P (Å)	Al–P (Å)	H–F (Å)	H–S (Å)
BP	2.219	—	—	—	—
HF + BP	2.215	—	—	0.969 (0.949)	—
H2S + BP	2.214	—	—	—	1.350 (1.351)
Al-BP	2.215	—	2.363	—	—
HF + Al-BP	2.212	—	2.351	2.126	—
H2S + Al-BP	2.212	—	2.325	—	1.393
Ti-BP	2.204	2.435	—	—	—
HF + Ti-BP	2.202	2.473	—	0.997	—
H2S + Ti-BP	2.201	2.473	—	—	1.357