Dissociation mechanisms of HFO-1336mzz(Z) on Cu(1 1 1), Cu(1 1 0) and Cu(1 0 0) surfaces: A density functional theory study

作者: Erguang Huo , Chao Liu , Xiaoxiao Xu , Qibin Li , Chaobin Dang

DOI: 10.1016/J.APSUSC.2018.03.001

关键词:

摘要: … HFO-1336mzz(… HFO-1336mzz(Z) decomposition. The results indicated that Cu(1 1 1), Cu(1 1 0) and Cu(1 0 0) surfaces had a good catalytic effect on the decomposition of HFO-1336mzz…

参考文章(35)
Andreas Schuster, Sotirios Karellas, Supercritical Fluid Parameters in Organic Rankine Cycle Applications International Journal of Thermodynamics. ,vol. 11, pp. 101- 108 ,(2008) , 10.5541/IJOT.1034000217
B. Delley, From molecules to solids with the DMol3 approach Journal of Chemical Physics. ,vol. 113, pp. 7756- 7764 ,(2000) , 10.1063/1.1316015
Francisco Molés, Joaquín Navarro-Esbrí, Bernardo Peris, Adrián Mota-Babiloni, Ángel Barragán-Cervera, Konstantinos (Kostas) Kontomaris, Low GWP alternatives to HFC-245fa in Organic Rankine Cycles for low temperature heat recovery: HCFO-1233zd-E and HFO-1336mzz-Z Applied Thermal Engineering. ,vol. 71, pp. 204- 212 ,(2014) , 10.1016/J.APPLTHERMALENG.2014.06.055
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
Shenghui Chen, Shuangqing Sun, Bingjie Lian, Yunfei Ma, Youguo Yan, Songqing Hu, The adsorption and dissociation of H2S on Cu(100) surface: A DTF study Surface Science. ,vol. 620, pp. 51- 58 ,(2014) , 10.1016/J.SUSC.2013.10.014
Riguang Zhang, Tian Duan, Lixia Ling, Baojun Wang, CH4 dehydrogenation on Cu(1 1 1), Cu@Cu(1 1 1), Rh@Cu(1 1 1) and RhCu(1 1 1) surfaces: A comparison studies of catalytic activity Applied Surface Science. ,vol. 341, pp. 100- 108 ,(2015) , 10.1016/J.APSUSC.2015.03.013
B. Hammer, L. B. Hansen, J. K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Physical Review B. ,vol. 59, pp. 7413- 7421 ,(1999) , 10.1103/PHYSREVB.59.7413