The mechanism of a novel mercury-free catalyst, carbon-doped boron nitride nanotubes (BNNTs), for acetylene hydrochlorination reaction was investigated by density function theory (DFT) calculations. Two types of carbon-doped BNNTs with different diameters, boron substituted and nitride substituted with carbon, were studied in detail as the catalyst of the acetylene hydrochlorination reaction. Results show the adsorption of C₂H₂ on carbon-doped BNNTs is dominant in the adsorption process due to the stronger interaction of C₂H₂ with carbon-doped BNNTs. HCl can be dissociated on carbon-doped BNNTs with small diameter during the adsorption process. The C₂H₂ is chemically adsorbed on the doped impurity C atom where it is activated to continue the addition reaction with the gaseous HCl molecule. The rate-limiting step is the splitting of HCl molecule and the attack of H and Cl atoms on CC bond of the activated C₂H₂ to form the transition state. The reaction can take place easily on carbon-doped BNNTs and a low energy barrier of 28.47 kcal/mol is found. The doping site and curvature have a slight impact on the catalytic performance in the reaction based on the comparison of energy barrier. The study reveals that the doped impurity C atom can largely improve the activity of BNNTs, and carbon-doped BNNTs can be an effective non-metal catalyst in the acetylene hydrochlorination reaction.

通过密度泛函理论（DFT）计算研究了一种新型的无汞催化剂碳掺杂的氮化硼纳米管（BNNTs）用于乙炔盐酸盐化反应的机理。详细研究了两种不同直径的碳掺杂BNNT，分别是硼取代的碳和氮化碳取代的碳，作为乙炔氢氯化反应的催化剂。结果表明，由于C ₂ H ₂与碳掺杂BNNT的相互作用更强，因此C ₂ H ₂在碳掺杂BNNTs上的吸附占主导地位。在吸附过程中，HCl可以在直径较小的碳掺杂BNNT上分解。C ₂ H ₂被化学吸附在掺杂的杂质C原子上，并在其中被活化以继续与气态HCl分子进行加成反应。限速步骤是HCl分子的分裂以及H和Cl原子对活化的C ₂ H _2的C C键的攻击以形成过渡态。该反应可以在掺碳BNNT上轻松进行，并且发现低能垒为28.47 kcal / mol。根据能垒的比较，掺杂位点和曲率对反应中的催化性能影响很小。研究表明，掺杂的杂质C原子可以大大提高BNNTs的活性，而碳掺杂的BNNTs可以作为乙炔氢氯化反应中的一种有效的非金属催化剂。