Adsorption energies of carbon, nitrogen, and oxygen atoms on the low-temperature amorphous water ice: A systematic estimation from quantum chemistry calculations

Abstract

We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on quantum chemistry calculations. The adsorption energies were estimated to be 14100 +- 420 K for carbon, 400 +- 30 K for nitrogen, and 1440 +-160 K for oxygen. The adsorption energy of oxygen is well consistent with experimentally reported value. We found that the binding of a nitrogen atom is purely physisorption, while that of a carbon atom is chemisorption in which a chemical bond to an O atom of a water molecule is formed. That of an oxygen atom has a dual character both physisorption and chemisorption. The chemisorption of atomic carbon also implies a possibility of further chemical reactions to produce molecules bearing a C-O bond, while it may hinder the formation of methane on water ice via sequential hydrogenation of carbon atoms. These would be of a large impact to the chemical evolution of carbon species in interstellar environments. We also investigated effects of the newly calculated adsorption energies onto chemical compositions of cold dense molecular clouds with the aid of gas-ice astrochemical simulations. We found that abundances of major nitrogen-bearing molecules, such as N2 and NH3, are significantly altered by applying the calculated adsorption energy, because nitrogen atoms can thermally diffuse on surfaces even at 10 K.

arXiv comment14 pages, 9 figures, Accepted for publication in ApJ

References in corpus (15)

• Formation of methyl formate and other organic species in the warm-up phase of hot molecular cores
• Binding energies: new values and impact on the efficiency of chemical desorption
• The c2d Spitzer Spectroscopic Survey of Ices Around Low-Mass Young Stellar Objects. IV. NH3 and CH3OH
• A Unified Monte Carlo Treatment of Gas-Grain Chemistry for Large Reaction Networks. II. A Multiphase Gas-Surface-Layered Bulk Model
• A new modified-rate approach for gas-grain chemical simulations
• Sensitivity analysis of grain surface chemistry to binding energies of ice species
• Molecular Hydrogen Formation on Ice Under Interstellar Conditions
• Water deuteration and ortho-to-para nuclear spin ratio of H2 in molecular clouds formed via the accumulation of HI gas
• Mobility of D atoms on porous amorphous water ice surfaces under interstellar conditions
• Reconstructing the history of water ice formation from HDO/H2O and D2O/HDO ratios in protostellar cores
• Direct measurement of desorption and diffusion energies of O and N atoms physisorbed on amorphous surfaces
• Water delivery from cores to disks: deuteration as a probe of the prestellar inheritance of H2O
• Interstellar Simulations Using A Unified Microscopic-Macroscopic Monte Carlo Model with a full Gas-Grain Network including Bulk Diffusion in Ice Mantles
• A New Determination of the Binding Energy of Atomic Oxygen on Dust Grain Surfaces: Experimental Results and Simulations
• A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water-Ice: Defining Adsorption in Classical Molecular Dynamics

Cited by in corpus (30)

• Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab-initio calculations
• An Approach to Estimate the Binding energy of Interstellar Species
• Effect of Grain Size on Differential Desorption of Volatile Species and on Non-ideal MHD Diffusivity
• Carbon Atom Reactivity with Amorphous Solid Water: H${}_2$O Catalyzed Formation of H${}_2$CO
• Binding Energy Evaluation Platform: A database of quantum chemical binding energy distributions for the astrochemical community
• Diffusion activation energy and desorption activation energy for astrochemically relevant species on water ice show no clear relation
• Surface Diffusion of Carbon Atoms as a Driver of Interstellar Organic Chemistry
• Transmission Electron Microscopy Study of the Morphology of Ices Composed of H2O, CO2, and CO on Refractory Grains
• Formation of complex organic molecules on interstellar CO ices? Insights from computational chemistry simulations
• The surprisingly low carbon mass in the debris disk around HD 32297
• A novel framework to study the impact of binding energy distributions on the chemistry of dust grains
• Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water. I. Adsorption & Desorption
• Chemistry and physics of a low-metallicity hot core in the Large Magellanic Cloud
• Acetaldehyde binding energies: a coupled experimental and theoretical study
• Methane formation in cold regions from carbon atoms and molecular hydrogen
• Diastereoselective Formation of trans-HC(O)SH Through Hydrogenation of OCS on Interstellar Dust Grains
• Predicting binding energies of astrochemically relevant molecules via machine learning
• The KOSMA-$\tau$ PDR Model -- I. Recent updates to the numerical model of photo-dissociated regions
• Enhanced formation of interstellar complex organic molecules on carbon monoxide ice
• Tracking the ice mantle history in the Solar-type Protostars of NGC 1333 IRAS 4
• A Systematic Study on the Absorption Features of Interstellar Ices in Presence of Impurities
• In-Depth Exploration of Catalytic Sites on Amorphous Solid Water: I. The Astrosynthesis of Aminomethanol
• Assessing realistic binding energies of some essential interstellar radicals with amorphous solid water. A fully quantum chemical approach
• Simulation of CH${}_3$OH ice UV photolysis under laboratory conditions
• An Experimental and Theoretical Investigation of the Gas-Phase C(3P) + N2O Reaction. Low Temperature Rate Constants and Astrochemical Implications
• Computational Estimation of the Binding Energies of POx and HPOx (x=2,3) Species
• Oscillations in Gas-grain Astrochemical Kinetics
• Neural-Network Assisted Study of Nitrogen Atom Dynamics on Amorphous Solid Water -- II. Diffusion
• Spatial distribution of organics in the Horsehead nebula: Signposts of chemistry driven by atomic carbon
• The Reaction between Atomic Carbon and Molecular Nitrogen as a Source of Cyanamide and Carbodiimide on Interstellar Ices