Thiophenic sulfur is the most stable and abundant organic sulfur species in petroleum. Removal of thiophenes has profound significance in environmental protection. In this work, we investigate the unimolecular pyrolysis of thiophene from a kinetic perspective. High-level ab initio methods have been employed to deduce the potential energy surface. Rate coefficients of the elementary reactions are computed using variational transition-state theory at the CCSD(T)/CBS level to develop a kinetic model. By comparison with preceding experimental results, the kinetic model shows good performance in calculating the thiophene pyrolysis rate. The Arrhenius expression for thiophene unimolecular pyrolysis has been redetermined as k = 1.21 × 10¹³ × exp[(78.96 kcal/mol)/(RT)]. The unimolecular pyrolysis of thiophene is mainly initiated by the ring-H migrations, whereas the C–S bond rupture has limited contribution to the overall pyrolysis rate. Thioketene (SC₂H₂) and ethyne (C₂H₂) are the major pyrolysis products at all temperatures. Significant amounts of the thioformyl (HCS) radical and CS could also be yielded. By contrast, atomic sulfur and H₂S are difficult to be directly produced. Possible secondary reactions in the products have also been discussed.

Besides developing new electrode materials, thermal design and management also play an essential role in the discharge performance and safety of thermal batteries. Lithium-boron (Li-B) alloy and cobalt disulfide (CoS ₂ ) are electrode materials that have been successfully used in thermal batteries. However, few reports focused on the thermal analysis of thermal batteries based on the above two materials. Herein, the vital thermal parameters and characteristics of Li-B/LiF-LiCl-LiBr/CoS ₂ battery are obtained by experiment and modeling comparing with Li-B/LiF-LiCl-LiBr/FeS ₂ . The results show that the activation speed of the CoS ₂ -cathode-based cell is slower than that of FeS ₂ -cathode-based due to its lower thermal conductivity. And the average temperature reached after activation of the CoS ₂ -cathode-based cell is about 24 °C higher than that of FeS ₂ -cathode-based owing to its lower specific heat. The potential temperature coefficient of Li-B/LiF-LiCl-LiBr/CoS ₂ battery is −0.075 mV K ⁻¹ , which shows entropic heating compared with entropic cooling of Li-B/LiF-LiCl-LiBr/FeS ₂ battery (0.5 mV K ⁻¹ ). As a result, the CoS ₂ -cathode-based battery stack is continuously heated by reversible reaction and Joule heat during discharging. These research results are expected to provide theoretical support for thermal batteries’ thermal design and management of with Li-B alloy, CoS ₂ , and other new electrode materials.