Formic acid formation via direct hydration reaction (CO + H2O → HCOOH) on magnesia-silver composite

Song，Zhenjun1,2,5; Han，Deman1; Yang，Meiding1; Huang，Jian5; Shao，Xiji4,6; Li，Hongdao3

2023

10.1016/j.apsusc.2022.155067

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

1873-5584

Formic acid provides broad range application with significant importance in pharmaceutical industry and chemical industry for producing many basic medicines and fine chemical products such as rubber and leather. Traditional synthesizing routes for generating formic acid involve toxic reactants, harsh reaction condition or low atomic efficiency. The commercial synthesizing strategy is also far from satisfactory, because of the poisonous waste fluid, non-recyclable byproduct and complicated separation processes. Herein we propose direct hydration reaction (CO + HO → HCOOH) on magnesia-silver composite utilizing periodic Van der Waals density-functional calculations. The hydration reaction of carbon monoxide shows a small barrier 0.29 eV for obtaining the essential intermediate state *CO ⋯*OH. Formic acid production with water assistance at magnesia-silver composite shows an intermediate state, and energy barriers with small relative energies 0.17 eV and 0.188 eV. The thermodynamic and dynamic feasibility for water-assisted formic acid production at silver-supported magnesia film is verified by the calculations of equilibrium structures, adsorption energetics, Bader charge populations, differential charge densities, crystal orbital Hamilton populations and potential energy profiles. As far as we know, the direct hydration reaction of carbon monoxide for producing formic acid on oxide film has never been proposed before this contribution. It is anticipated that our results could provide useful clue for obtaining formic acid via direct hydration strategy on oxide-metal composite.

Density functional theory Formic acid Hydration reaction Interfacial Magnesia Water

SCI ; EI

英语

ESI热点

其他

[22101198] ; [1901GY21]

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:000874550100003

ELSEVIER

20224012835473

Chemical industry ; Density functional theory ; Formic acid ; Hydration ; Magnesia ; Reaction intermediates ; Silver ; Van der Waals forces

Precious Metals:547.1 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Organic Compounds:804.1 ; Inorganic Compounds:804.2 ; Chemical Engineering, General:805 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

MATERIALS SCIENCE

2-s2.0-85139042367

Scopus

1.School of Parmaceutical and Chemical Engineering,Taizhou Univerisity,Taizhou,318000,China
2.College of Polymer Science and Engineering,State Key Laboratory of Polymer Materials Engineering,Sichuan University,Chengdu,610065,China
3.Department of Chemistry and Chemical Engineering,Taiyuan Institute of Technology,Taiyuan,030008,China
4.Harbin Institute of Technology,Harbin,150080,China
5.Research Institute of Era,Era Company Limited,Taizhou,318000,China
6.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China

Song，Zhenjun,Han，Deman,Yang，Meiding,et al. Formic acid formation via direct hydration reaction (CO + H2O → HCOOH) on magnesia-silver composite[J]. APPLIED SURFACE SCIENCE,2023,607.

Song，Zhenjun,Han，Deman,Yang，Meiding,Huang，Jian,Shao，Xiji,&Li，Hongdao.(2023).Formic acid formation via direct hydration reaction (CO + H2O → HCOOH) on magnesia-silver composite.APPLIED SURFACE SCIENCE,607.

Song，Zhenjun,et al."Formic acid formation via direct hydration reaction (CO + H2O → HCOOH) on magnesia-silver composite".APPLIED SURFACE SCIENCE 607(2023).