Theoretical Studies on the Reactions of BO(BS) with H2 in Gas Phase at 200-1200K
The theoretical studies on the reactions of BO (BS) with H2 have been investigated over the temperature range of 200-1200K by using the Gaussian 03 series of programs, the general statistical thermodynamics and Eyring transition state theory with Wigner correction. The reaction paths of BO (BS) with H2 and their relative thermodynamic and kinetic properties have been investigated in detail. It is concluded that the orders of their equilibrium constants and reaction rate constants are similar, especially at high temperature. Moreover, reaction 2 and reaction 4 have both thermodynamic and kinetic advantages during the whole temperature scope in the BO/H2 and BS/H2 system, respectively.
BO (BS) H2 the theoretical studies the thermodynamic and kinetic properties
Ping Yin Yucai Hu Shanmin Gao Yanbin Xu Tao Liang Xiaohui Xu Chongrong Bao
School of Chemistry and Materials Science, Ludong University, Yantai 264025, P. R. China
国际会议
杭州
英文
715-723
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）