Correlation between the Photocatalytic Degradability of PAHs over Pt/TiO₂-SiO₂ in Water and Their Quantitative Molecular Structure

Table 4

Evaluation of photocatalytic degradability of 67 PAHs.

	PAHs name	(eV)	(eV)	GAP (eV)	Photocatalytic degradability
1	Anthracene	−0.8417	−8.1212	7.2795	○
2	Phenanthrene	−0.4085	−8.6171	8.2086			×
3	Naphthacene	−1.2321	−7.7488	6.5167	○
4	Benzaanthracene	−0.8116	−8.2079	7.3963	○
5	Chrysene	−0.6762	−8.3697	7.6935		△
6	Triphenylene	−0.4532	−8.6584	8.2052		△
7	Pyrene	−0.9225	−8.0692	7.1467	○
8	Perylene	−1.1508	−7.8598	6.7090	○
9	Benzo[a]pyrene	−1.1142	−7.9173	6.8031	○
10	Benzoepyrene	−0.8580	−8.2149	7.3569	○
11	Dibenz[a.h]anthracene	−0.8041	−8.257	7.4529	○
12	Benzo[ghi]perylene	−1.0662	−8.0235	6.9573	○
13	Fluoranthene	−0.9294	−8.6301	7.7007		△
14	Fluorene	−0.2088	−8.7109	8.5021			×
15	Benzobfluorene	−0.4880	−8.4783	7.9903		△
16	Benzokfluoranthene	−1.1769	−8.3164	7.1395	○
17	Benzoafluorene	−0.5607	−8.3656	7.8049		△
18	Naphthalene	−0.2650	−8.7099	8.4449			×
19	Benzocphenanthrene	−0.6456	−8.4438	7.7982		△
20	Picene	−0.7209	−8.3487	7.6278		△
21	Pentaphene	−0.8400	−8.2022	7.3622	○
22	Benzobchrysene	−0.9948	−8.0511	7.0563	○
23	Dibenza. janthracene	−0.8736	−8.1916	7.3180	○
24	Benzobtriphenylene	−0.8319	−8.2255	7.3936	○
25	Benzocchrysene	−0.6931	−8.3898	7.6967		△
26	Pentacene	−1.5500	−7.4414	5.8914	○
27	Dibenzoc. gphenanthrene	−0.6732	−8.3498	7.6766		△
28	Benzoanaphthacene	−1.1857	−7.8407	6.6550	○
29	Dibenzob. defchrysene	−1.3630	−7.6784	6.3154	○
30	Dibenzodef. mnochrysene	−1.4067	−7.6315	6.2248	○
31	Dibenzoa.jnaphthacene	−1.1349	−7.9321	6.7972	○
32	Dibenzoa.lnaphthacene	−1.1352	−7.9345	6.7993	○
33	Dibenzoa.cnaphthacene	−1.1564	−7.9148	6.7584	○
34	Dibenzoelnaphthacene	−0.8276	−8.2948	7.4672		△
35	Dibenzode.grnaphthacene	−0.8336	−8.2774	7.4438	○
36	Dibenzog.pchrysene	−0.8832	−8.1128	7.2296	○
37	Benzocpicene	−0.8279	−8.2597	7.4318	○
38	Dibenzob.kchrysene	−1.1775	−7.8832	6.7057	○
39	Dibenzoclchrysene	−0.7827	−8.2649	7.4822		△
40	Benzobperylene	−1.1806	−7.8666	6.686	○
41	Benzoaperylene	−1.4836	−7.5284	6.0448	○
42	Dibenzode.mnnaphthacene	−1.5482	−7.4305	5.8823	○
43	Naphtho2.3-gchrysene	−0.9944	−8.1177	7.1233	○
44	Benzohpentaphene	−0.8089	−8.3009	7.4920		△
45	Benzoapentacene	−1.4685	−7.5763	6.1078	○
46	Coronene	−1.0021	−8.1438	7.1417	○
47	Naphtho1.2.3.4-defchrysene	−1.0583	−8.0233	6.9650	○
48	Dibenzodef.pchrysene	−1.1022	−7.9553	6.8531	○
49	Benzorstpentaphene	−1.1838	−7.865	6.6812	○
50	Benzogchrysene	−0.7660	−8.2705	7.5045		△
51	2.3:5.6-Dibenzophenanthrene	−0.9636	−8.0436	7.0800	○
52	Naphtho2.1.8-qra-naphthacene	−1.3169	−7.7299	6.4130	○
53	Dibenza.eaceanthrylene	−1.2806	−8.1423	6.8617	○
54	Acenaphthylene	−0.9359	−8.9429	8.0070		△
55	Dibenzoa.kfluoranthene	−1.2992	−7.9435	6.6443	○
56	Naphtho2.3-kfluoranthene	−0.9127	−7.9781	7.0654	○
57	Dibenzok.mnofluoranthene	−0.9755	−8.4001	7.4246	○
58	1.2-Dihydroacenaphthylene	−0.2132	−8.4945	8.2813			×
59	Benzocfluorene	−0.6415	−8.2836	7.6421		△
60	Benzoghifluoranthene	−0.9911	−8.6996	7.7085		△
61	Benzoaaceanthrylene	−1.3219	−8.085	6.7631	○
62	Indeno[1.2.3.cd]pyrene	−1.2835	−8.1363	6.8528	○
63	Indeno1.2.3.cdfluoranthene	−1.3350	−8.5435	7.2085	○
64	Cyclopentacdpyrene	−1.3123	−8.2727	6.9604	○
65	Benzojfluoranthene	−1.1767	−8.3165	7.1398	○
66	Dibenze.kacephenanthrylene	−1.0702	−8.2215	7.1513	○
67	Benzo[b]fluoranthene	−0.9654	−8.6166	7.6512		△
Total		—	—	—	46	17	4

(○) means having photocatalytic degradability (GAP 7.4529 eV); (△) means having indeterminate photocatalytic degradability (7.4529 ev GAP 8.2086 eV); (×) means having nonphotocatalytic degradability.