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Reaction mechanisms and products of lead with C6H6 and C6H5OH in incineration of sludge: A theoretical exploration
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-11-17 , DOI: 10.1002/poc.4161 Chenggang Lu 1 , Yizhen Tang 1 , Yi Tong 2 , Hui Zhao 1 , Zhuang Cheng 1 , Jingyu Sun 3
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-11-17 , DOI: 10.1002/poc.4161 Chenggang Lu 1 , Yizhen Tang 1 , Yi Tong 2 , Hui Zhao 1 , Zhuang Cheng 1 , Jingyu Sun 3
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In this work, the reactions of Pb and PbO with benzene (C6H6) and phenol (C6H5OH) during sludge incineration were investigated using quantum chemistry methods. Result indicates that Pb reacts with two organics via insertion mechanism to form C6H5PbH, C6H5OPbH, C6H5PbOH, and m‐, o‐, p‐HPbC6H4OH. The energy barriers are modest to overcome, and all products are rather stable with their relative energy from around −130 to −250 kJ/mol; therefore, Pb could be formed as Pb‐organic compounds deposited in bottom ash or fly ash. Moreover, C6H5OPbH is the most feasible products thermodynamically and kinetically. In presence of oxygen, Pb might be oxidized to be PbO firstly, and C6H5PbOH and o‐HOPbC6H4OH were formed when PbO as reactant; the corresponding barriers are high to be 114 and 53 kJ/mol, respectively, indicating these organic‐metal compounds are difficult to generate during incineration of sludge. It implies that O2 free condition is more feasible for Pb to be deposited as compounds in bottom slag or fly ash. Thus, the secondary treatment of bottom slag or fly ash is necessary to reduce the harm of Pb‐contained compounds after sludge incineration.
中文翻译：
铅与C6H6和C6H5OH在污泥焚烧中的反应机理和产物：理论探索
在这项工作中，使用量子化学方法研究了污泥焚烧过程中Pb和PbO与苯（C 6 H 6）和苯酚（C 6 H 5 OH）的反应。结果表明Pb通过插入机制与两种有机物反应形成C 6 H 5 PbH，C 6 H 5 OPbH，C 6 H 5 PbOH和m‐，o‐，p‐ HPbC 6 H 4哦。能量壁垒难以克服，所有产品的相对能量在-130至-250 kJ / mol左右相当稳定。因此，Pb可能以沉积在底灰或粉煤灰中的Pb有机化合物形式形成。而且，C 6 H 5 OPbH在热力学和动力学上都是最可行的产物。在存在氧气的情况下，Pb可能首先被氧化为PbO，而当PbO作为反应物时，会形成C 6 H 5 PbOH和o- HOPbC 6 H 4 OH。相应的屏障分别为114和53 kJ / mol，表明这些有机金属化合物在污泥焚烧过程中很难产生。这意味着O 2游离条件对于将Pb作为化合物沉积在底渣或粉煤灰中更为可行。因此，必须进行底渣或粉煤灰的二次处理，以减少污泥焚烧后含铅化合物的危害。
更新日期：2020-11-17
中文翻译：
铅与C6H6和C6H5OH在污泥焚烧中的反应机理和产物：理论探索
在这项工作中，使用量子化学方法研究了污泥焚烧过程中Pb和PbO与苯（C 6 H 6）和苯酚（C 6 H 5 OH）的反应。结果表明Pb通过插入机制与两种有机物反应形成C 6 H 5 PbH，C 6 H 5 OPbH，C 6 H 5 PbOH和m‐，o‐，p‐ HPbC 6 H 4哦。能量壁垒难以克服，所有产品的相对能量在-130至-250 kJ / mol左右相当稳定。因此，Pb可能以沉积在底灰或粉煤灰中的Pb有机化合物形式形成。而且，C 6 H 5 OPbH在热力学和动力学上都是最可行的产物。在存在氧气的情况下，Pb可能首先被氧化为PbO，而当PbO作为反应物时，会形成C 6 H 5 PbOH和o- HOPbC 6 H 4 OH。相应的屏障分别为114和53 kJ / mol，表明这些有机金属化合物在污泥焚烧过程中很难产生。这意味着O 2游离条件对于将Pb作为化合物沉积在底渣或粉煤灰中更为可行。因此，必须进行底渣或粉煤灰的二次处理，以减少污泥焚烧后含铅化合物的危害。
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