Intermolecular interaction of Al<sub>8</sub>O<sub>12</sub> oxymetallic clusters in the detection of atmospheric pollutants: a DFT exploration of CO, CO<sub>2</sub>, H<sub>2</sub>, N<sub>2</sub>, NO, NO<sub>2</sub>, O<sub>2</sub>, and SO<sub>2</sub>, binding mechanisms.

Adsorption energy calculations reveal a decreasing trend in binding strength for various gases on the Al 8 O 12 cluster, with values of SO 2 (−1.283 eV) > CO (−0.669 eV) > CO 2 (−0.579 eV) > NO 2 (−0.573 eV) > O 2 (−0.521 eV) > NO (−0.486 eV) > N 2 (−0.432 eV) > H 2 (−0.239 eV), indicating the cluster's potential for selective gas adsorption in applications like sensing and environmental monitoring.

also in 47,180 other papers

The isolated molecules show a clear trend: O 2 (3.923) < NO (4.390) < CO (4.694) < N 2 (5.050) < SO 2 (6.499) < NO 2 (7.543) < H 2 (7.826) < CO 2 (9.115) < Al 8 O 12 (51.77).

also in 19,460 other papers