The catalytic cracking of 1,2-dichloroethane (EDC) to obtain vinyl chloride (VCM) monomer is a crucial step in the production of polyvinyl chloride (PVC). The heteroatom-doped carbon catalysts have exhibited desired performance; however, the underlying mechanism is still not fully understood. Herein, a series of B–N co-doped carbon (BNC), N-doped carbon (NC), B-doped carbon (BC) and pure carbon (C) catalysts were prepared for EDC catalytic cracking, and the synergistic mechanism between B and N was carefully investigated. The BNC catalyst exhibits prominently higher activities with an EDC conversion of 53.9% at 250 °C. Through a combination of experimental and theoretical analyses, it is rationalized that the formation of the B–N atomic pair contributes to the enhanced performance and the electronic interaction between the B–N atomic pair imparts greater basicity to the N sites, which reduces the activation energy barrier for C–H bond cleavage by 0.34 eV. The present results provide a theoretical foundation for the precise design of highly efficient non-metallic carbon-based catalysts for EDC cracking.

中文翻译：

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B-N原子对之间的协同作用促进1,2-二氯乙烷催化裂化


1,2-二氯乙烷（EDC）催化裂解获得氯乙烯（VCM）单体是聚氯乙烯（PVC）生产中的关键步骤。杂原子掺杂碳催化剂表现出了理想的性能；然而，其根本机制仍不完全清楚。本文制备了一系列用于EDC催化裂化的B-N共掺杂碳（BNC）、氮掺杂碳（NC）、硼掺杂碳（BC）和纯碳（C）催化剂，并研究了它们之间的协同机制。 B和N被仔细调查。 BNC 催化剂表现出显着更高的活性，250 °C 时 EDC 转化率为 53.9%。通过实验和理论分析相结合，可以合理地认为，B-N原子对的形成有助于增强性能，并且B-N原子对之间的电子相互作用赋予N位点更大的碱性，从而降低了活化C-H键断裂的能垒为0.34 eV。本研究结果为EDC裂解用高效非金属碳基催化剂的精确设计提供了理论基础。