Fig. 5: The study of the catalytic mechanism for acetylene hydrochlorination.
From: Asymmetric Ru-In atomic pairs promote highly active and stable acetylene hydrochlorination
a C2H2-TPD curves of the Ru–N–In/NC, RuN4/NC, and InN4/NC samples. b In-situ DRIFTS of C2H2 adsorption profiles over the Ru–N–In/NC surfaces. c HCl-TPD curves of the Ru–N–In/NC, RuN4/NC, and InN4/NC. d Comparison of adsorption energy for HCl molecule on Ru and In centers. e The adsorption energy of C2H2/HCl versus TOF of the Ru–N–In/NC, RuN4/NC, and InN4/NC. The error bars indicate the standard deviations of three experimental measurements. f d-band center as a descriptor versus the TOF of the Ru–N–In/NC, RuN4/NC, and InN4/NC, in which the projected density of states analysis of Ru–N–In/NC was inserted. The error bars indicate the standard deviations of three experimental measurements. g DFT calculations of the acetylene hydrochlorination reaction pathways over the Ru–N–In/NC and RuN4/NC moieties. Cyan, orange, green, blue, gray, and white spheres represent Ru, In, Cl, N, C, and H atoms, respectively.
