DFT study on the mechanism of methanol to methyl formate on the M@C16B8 surface
作者： Yong-Kang Lv , Rui-Peng Ren , Wannan Wang
DOI: 10.1016/J.MTCOMM.2021.102090
关键词:
摘要: … barrier of 0.31 eV and is split into CH 3 O+H through TS*1, with reaction energy of −1.77 eV. The virtual frequency corresponding to TS*1 is 1274.86cm −1 . The second possible path …
sci-hub.st 参考文章(48)
Martyn V. Twigg, Deactivation of Copper Metal Catalysts for Methanol Decomposition, Methanol Steam Reforming and Methanol Synthesis Topics in Catalysis. ,vol. 22, pp. 191- 203 ,(2003) , 10.1023/A:1023567718303
Xiaoqi Chen, Dehui Deng, Xiulian Pan, Xinhe Bao, Iron catalyst encapsulated in carbon nanotubes for CO hydrogenation to light olefins Chinese Journal of Catalysis. ,vol. 36, pp. 1631- 1637 ,(2015) , 10.1016/S1872-2067(15)60882-8
Yongrong Sun, Chunyu Du, Meichen An, Lei Du, Qiang Tan, Chuntao Liu, Yunzhi Gao, Geping Yin, Boron-doped graphene as promising support for platinum catalyst with superior activity towards the methanol electrooxidation reaction Journal of Power Sources. ,vol. 300, pp. 245- 253 ,(2015) , 10.1016/J.JPOWSOUR.2015.09.046
Z Yaakob, SK Kamarudin, WRW Daud, MR Yosfiah, KL Lim, H Kazemian, None, Hydrogen production by methanol‐steam reforming using NiMoCu/γ‐alumina trimetallic catalysts Asia-Pacific Journal of Chemical Engineering. ,vol. 5, pp. 862- 868 ,(2010) , 10.1002/APJ.411
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
M Bezi Javan, Nasser Tajabor, Mohammad Behdani, M Rezaee Rokn-Abadi, None, Influence of 3d transition metals (Fe, Co) on the structural, electrical and magnetic properties of C60 nano-cage Physica B-condensed Matter. ,vol. 405, pp. 4937- 4942 ,(2010) , 10.1016/J.PHYSB.2010.09.035
U. Burghaus, D. Bye, K. Cosert, J. Goering, A. Guerard, E. Kadossov, E. Lee, Y. Nadoyama, N. Richter, E. Schaefer, J. Smith, D. Ulness, B. Wymore, Methanol adsorption in carbon nanotubes Chemical Physics Letters. ,vol. 442, pp. 344- 347 ,(2007) , 10.1016/J.CPLETT.2007.05.094
Hamed Soleymanabadi, Ali Ahmadi Peyghan, Decomposition of methanol on nanosized tube of magnesium oxide: A theoretical study Computational Materials Science. ,vol. 79, pp. 182- 186 ,(2013) , 10.1016/J.COMMATSCI.2013.06.027
Isha Garg, Hitesh Sharma, Neha Kapila, Keya Dharamvir, VK Jindal, None, Transition metal induced magnetism in smaller fullerenes (Cn for n≤36). Nanoscale. ,vol. 3, pp. 217- 224 ,(2011) , 10.1039/C0NR00475H