The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation

Ali, Sajjad1,2; Khan, Muhammad Baber Azam3; Khan, Said Alam4; Noora5

2020-08-26

10.1002/qua.26418

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   影响因子和分区

0020-7608

1097-461X

Defected carbon materials as a metal-free catalyst have shown superior stability and catalytic performance in the acetylene hydrochlorination reaction. Through density functional theory (DFT) calculations, for the first time, several different defected configurations comprising mono and divacancies and Stone Wales defect on single-walled carbon nanotubes (SWCNTs) have been used as a direct catalyst for acetylene hydrochlorination reaction. These defective sites on SWCNTs are the most active site for acetylene hydrochlorination reaction compare to pristine SWCNT. The different configurations of defects have different electronic structures, which specify that monovacancy defects have more states adjacent to the Fermi level. The reactant acetylene (C2H2) adsorbed strongly compared to hydrogen chloride (HCl) and expected to be the initial step of the reaction. Acetylene adsorbed strongly at monovacancy defected SWCNT compared to other investigated defects. Reaction pathway analysis revealed that mono- and divacancy defected SWCNTs have minimum energy barriers and show extraordinary performance toward acetylene hydrochlorination. This work suggests the potential of metal-free defected carbon in catalyzing acetylene hydrochlorination and provides a solid base for future developments in acetylene hydrochlorination.

acetylene hydrochlorination defected carbon density functional theory metal-free catalyst

SCI ; EI

英语

第一 ; 通讯

Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501]

Chemistry ; Mathematics ; Physics

Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Quantum Science & Technology ; Physics, Atomic, Molecular & Chemical

WOS:000563788600001

WILEY

20203509109053

Lighting ; Metals ; Electronic structure ; Catalysts ; Calculations ; Chlorine compounds ; Defects ; Acetylene ; Single-walled carbon nanotubes (SWCN)

Nanotechnology:761 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Organic Compounds:804.1 ; Mathematics:921 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Crystalline Solids:933.1 ; Materials Science:951

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang, Peoples R China
3.Govt Postgrad Coll, Dept Phys, Jehanzeb Coll, Swat, Pakistan
4.Univ Malakand, Dept Phys, Lower Dir, Pakistan
5.Abdul Wali Khan Univ, Govt Girls Degree Coll Lund Khwar, Dept Chem, Mardan, Pakistan

Ali, Sajjad,Khan, Muhammad Baber Azam,Khan, Said Alam,et al. The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2020,120.

Ali, Sajjad,Khan, Muhammad Baber Azam,Khan, Said Alam,&Noora.(2020).The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,120.

Ali, Sajjad,et al."The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 120(2020).