科研成果 科研成果

最小化 最大化

1、二氧化碳催化加氢反应机理研究与催化剂设计

Xiangyang Chen, Hongyu Ge, Xinzheng Yang*, "Newly designed manganese and cobalt complexes with pendant amines for the hydrogenation of CO2 to methanol: a DFT study", Catal. Sci. Technol., 2016, accepted. (Back cover) DOI: 10.1039/C6CY01551D

Xiangyang Chen, Xinzheng Yang, "Bioinspired design and computational prediction of iron complexes with pendant amines for the production of methanol from CO2 and H2", J. Phys. Chem. Lett., 2016, 7, 1035-1041. DOI: 10.1021/acs.jpclett.6b00161

Xiangyang Chen, Yuanyuan Jing, Xinzheng Yang*, "Computational design of iron diphosphine complexes with pendant amines for hydrogenation of CO2 to methanol: A mimic of [NiFe]-hydrogenase", Chem. - Eur. J., 2016, 22, 8897-8902. DOI: 10.1002/chem.201600764

Xinzheng Yang, "Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide", Chem. Commun., 2015, 51, 13098-13101. DOI: 10.1039/C5CC03372A

Xinzheng Yang, "Hydrogenation of carbon dioxide catalyzed by PNP pincer iridium, iron and cobalt complexes: A computational design of base metal catalysts", ACS Catal. 2011, 1, 849-854. DOI: 10.1021/cs2000329

 

2、钌配合物催化光解水反应机理研究

Xinzheng Yang, Michael B. Hall, "Mechanism of water splitting and oxygen−oxygen bond formation by a mononuclear ruthenium complex", J. Am. Chem. Soc. 2010, 132, 120-130. DOI: 10.1021/ja9041065

 

3、镍配合物催化硼烷氨脱氢反应机理研究

Xinzheng Yang, Michael B. Hall, "The catalytic dehydrogenation of ammonia−borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon−hydrogen activation", J. Am. Chem. Soc. 2008, 130, 1798-1799. DOI: 10.1021/ja0751328

Xinzheng Yang, Michael B. Hall, "Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia−borane for chemical hydrogen storage", J. Organomet. Chem. 2009, 694, 2831-2838. (Invited contribution for "Organometallics for Energy Conversion" special issue) DOI:10.1016/j.jorganchem.2009.04.018

 

4、单铁氢化酶催化氢分子活化机理研究

Xinzheng Yang, Michael B. Hall, "Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe−Hδ−∙∙∙Hδ+−O, bond and methenyl-H4MPT+triggered hydride transfer", J. Am. Chem. Soc. 2009, 131, 10901-10908. DOI: 10.1021/ja902689n

Xinzheng Yang, Michael B. Hall, "Trigger mechanism for the catalytic hydrogen activation by monoiron (iron−sulfur cluster-free) hydrogenase", J. Am. Chem. Soc. 2008, 130, 14036-14037. DOI:10.1021/ja804364p