采用密度泛函理论B3LYP方法研究了非贵金属Ti催化H2O2氧化苯甲醇为苯甲醛的反应机理.考察了6条可能的反应途径,优化得到了各个途径的过渡态和中间体结构,计算了气相和液相中的反应势垒.结果表明,无催化剂时,H2O2氧化苯甲醇的反应途径具有非常高的反应势垒,反应不能进行；以Ti/SiO2为催化剂时,标题反应在乙腈溶液中的反应势垒为123.8 kJ/mol,反应可在约353 K下发生.结果还表明,标题反应在极性较大的溶剂中有较高的反应势垒,而在气相或者极性较小的溶剂中的反应势垒较低.
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