Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2

Bai，Mengna1; Chen，Jiu2; Feng，Zhitao3; Sun，Yanyan1; Hu，Yingyuan1; Zhao，Xin1

2021

10.1016/j.molliq.2021.118027

JOURNAL OF MOLECULAR LIQUIDS   影响因子和分区

0167-7322

1873-3166

Density functional theory is employed to investigate the impact of water and oxygen on the dissociation of difluoromethane (HFC-32) on Cu(1 1 1) surfaces. Two initial dissociation reactions of the HFC-32 molecule on clean, oxygen atom- and water molecule-preadsorbed Cu(1 1 1) surfaces through the breakage of C-H and C-F bonds are studied in this work. The adsorption structures and adsorption energies of HFC-32 on the three types of Cu(1 1 1) surfaces are calculated to reveal the effect of the oxygen atom and water molecule on the adsorption characteristics of HFC-32. The results indicated that the presence of oxygen atoms and water molecules enhanced the interactions of the HFC-32 molecule with the Cu(1 1 1) surface. Moreover, the energy barrier and reaction energy of each reaction are obtained to illustrate the influence of O atom and HO molecule on the dissociation of HFC-32. The energy barrier of each initial decomposition reaction for HFC-32 on the clean Cu(1 1 1) surface is higher than that on the oxygen atom and water molecule preadsorbed Cu(1 1 1) surfaces, which indicated that the decomposition reactions can be promoted by the oxygen atom and water molecule. Moreover, adjacent HFC-32 molecules will also affect the decomposition of each other. Therefore, the air in the organic Rankine cycle system should be emptied as much as possible to avoid promoting the cracking of HFC-32.

Decomposition Density functional theory (DFT) HFC-32 O atom and H2O molecule preadsorbed Cu(1 1 1) surfaces

SCI ; EI

英语

其他

Natural Science Foundation of Jiangsu province[BK20210859] ; Open Fund of the Ministry of Education Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Ministry of Education of China[LLEUTS-202121] ; National Natural Science Foundation of China[21905048]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000766124400009

ELSEVIER

20214611178974

Adsorption ; Copper compounds ; Decomposition ; Density functional theory ; Dissociation ; Energy barriers ; Molecules ; Oxygen

Thermodynamics:641.1 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

CHEMISTRY

2-s2.0-85119072634

Scopus

1.School of Chemistry and Life Sciences,Suzhou University of Science and Technology,Suzhou,215009,China
2.Department of materials science and engineering,Southern University of Science and Technology,Shenzhen,518055,China
3.Department of Chemistry,University of California Davis,Davis,One Shields Avenue,95616,United States

Bai，Mengna,Chen，Jiu,Feng，Zhitao,et al. Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2[J]. JOURNAL OF MOLECULAR LIQUIDS,2021,348.

Bai，Mengna,Chen，Jiu,Feng，Zhitao,Sun，Yanyan,Hu，Yingyuan,&Zhao，Xin.(2021).Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2.JOURNAL OF MOLECULAR LIQUIDS,348.

Bai，Mengna,et al."Density functional theory study on the decomposition mechanism of HFC-32 on a Cu(1 1 1) surface: The impact of H2O and O2".JOURNAL OF MOLECULAR LIQUIDS 348(2021).