-
-
封面介绍A nickel-catalyzed regioselective α,β-diarylation of α,β-unsaturated aldehydes to triaryl-substituted propionaldehydes with arylmagnesium bromides and arylbromides as the arylating reagents with the aid of aldimine group has been established, which provides a readily access to natural product Quebecol from coniferylaldehyde. [Meiming Luo et al. on page 1118-1122.] -
封面介绍In order to screen out the optimal catalyst structure with excellent catalytic performance, herein, we systematically described the thermodynamic stability and catalytic performance of a series of transition-metal-doped carbon material catalysts for nitrogen reduction reaction (NRR) by means of density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. The results suggested that VN3C1 catalyst exhibits the best performance via a NRR enzymatic pathway under the actual water ambient condition with solvation model, which has a lowest change value of free energy of 0.35 eV (at U＝0 V vs. RHE) for potential-determining step. [Li Li et al. on page 1138-1145.]
-
-
本期栏目
目录
研究展望
化学学报
2021, 79 (9), pp 1085-1096
DOI: 10.6023/A21040179
综述
化学学报
2021, 79 (9), pp 1097-1106
DOI: 10.6023/A21050219
研究通讯
化学学报
2021, 79 (9), pp 1107-1112
DOI: 10.6023/A21070320
化学学报
2021, 79 (9), pp 1113-1117
DOI: 10.6023/A21060300
研究论文
化学学报
2021, 79 (9), pp 1118-1122
DOI: 10.6023/A21060262
化学学报
2021, 79 (9), pp 1123-1128
DOI: 10.6023/A21050231
化学学报
2021, 79 (9), pp 1129-1137
DOI: 10.6023/A21050216
化学学报
2021, 79 (9), pp 1138-1145
DOI: 10.6023/A21040136
化学学报
2021, 79 (9), pp 1146-1153
DOI: 10.6023/A21040178
化学学报
2021, 79 (9), pp 1154-1163
DOI: 10.6023/A21050207
化学学报
2021, 79 (9), pp 1164-1172
DOI: 10.6023/A21050236
化学学报
2021, 79 (9), pp 1173-1179
DOI: 10.6023/A21050242
