State Key Laboratory of Chemical Resource Engineering Institute of Computational Chemistry College of Chemistry Beijing University of Chemical Technology Beijing 100029 China;
State Key Laboratory of Chemical Resource Engineering Institute of Computational Chemistry College of Chemistry Beijing University of Chemical Technology Beijing 100029 China;
State Key Laboratory of Chemical Resource Engineering Institute of Computational Chemistry College of Chemistry Beijing University of Chemical Technology Beijing 100029 China;
State Key Laboratory of Chemical Resource Engineering Institute of Computational Chemistry College of Chemistry Beijing University of Chemical Technology Beijing 100029 China;
State Key Laboratory of Chemical Resource Engineering Institute of Computational Chemistry College of Chemistry Beijing University of Chemical Technology Beijing 100029 China;
density functional theory; hydrogenation; dehydrogenation; reaction mechanism;