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Our theoretical calculations exhibit a broader and higher potential barrier exists beneath the S1/S2 CI of o-FPhOH, which increase the difficulty for tunneling. Furthermore, the special existence of intramolecular hydrogen bond in o-FPhOH is probably also the key factor that affects the tunneling rate, which would restrict the O-H stretch motion.La/Mg/Si-activated carbon derived from palm shell has been a suitable material for removal of aluminum and fluoride from aqueous solution. In the study, the mechanism of simultaneous removal of