DFT Calculations of Hydrogen Adsorption inside Single‐Walled Carbon Nanotubes

Петрушенко, И.К.

doi:10.1155/2018/9876015

Cited by 13 publications

(2 citation statements)

References 43 publications

(58 reference statements)

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Atom Hidrogen (H) merupakan salah satu atom yang sering diteliti pada adsorpsi Grafena [20][21][22][23][24][25][26][27][28][29]. Hal ini karena interaksi atom H dengan Grafena telah memainkan peran penting dalam sejumlah bidang yang beragam seperti fusi nuklir [25,26] penyimpanan hidrogen, [27,28] dan molekuler antar bintang [29].…”

Section: Pendahuluanunclassified

Simulasi Perubahan Densitas Muatan Adsorpsi Atom Hidrogen-Grafena Dengan Teori Fungsi Kerapatan

Johannes

2018

FISA

View full text Add to dashboard Cite

Abstrak Peristiwa adsorpsi atom Hidrogen pada Grafena menyebabkan terjadinya perubahan struktur Grafena. Perubahan ini mempengaruhi keadaan densitas muatan Grafena. Pada simulasi ini posisi atom Hidrogen pada permukaan lembaran Grafena divariasikan, yaitu pada posisi tepat di atas atom Karbon (Top), posisi di tengah antara dua atom Karbon (Bridge), dan posisi pusat struktur heksagonal (Hollow). Simulasi dilakukan dengan metode Teori Fungsi Kerapatan dengan model Grafena ukuran 2x2. Hasil yang diperoleh menunjukkan adsorpsi atom Hidrogen memilih posisi Top sebagai yang paling stabil dibandingkan dengan posisi Bridge dan Hollow. Hasil dari posisi Top menunjukkan elektron dari atom Hidrogen digunakan mengikat Grafena dengan energi ikat sebesar -1.7 eV. Perubahan densitas muatan menunjukkan terjadinya perpindahan elektron menuju Grafena disertai transformasi isosurface yang unik untuk setiap posisi atom Hidrogen dengan perubahan terbesar terjadi pada posisi Top. Kata kunci: Densitas muatan, Grafena, Adsorpsi, Teori Fungsi Kerapatan Abstract [Title: The Simulation of Charge Density Diffrential for Hydrogen Atom - Graphene Adsorption with Density Functional Theory] Hydrogen atom adsorption on Graphene cause structural changes. This change affect Graphene charge density. In this simulation the position of Hydrogen atom on the surface of Graphene sheet are varied out, which is on the position directly above the Carbon atom (Top), the position on the middle between two Carbon atoms (Bridge), and the center position of the hexagonal structure (Hollow). The simulation is done by the Density Functional Theory method with a 2x2 size Graphene model. The results obtained showed that Hydrogen atom adsorption chose the Top position as the most balanced compared with the position of Bridge and Hollow. The results from the Top position indicate that electrons from Hydrogen atom are used to bind the Graphene with binding energy of -1.7 eV. The charge density differential indicate the occurrence of electron transfer towards Graphene accompanied by a transformation of the isosurface that are unique for each Hydrogen atom positions with the biggest change is shown in the Top position. Keywords: Charge Density, Graphene, Adsorption, Density Functional Theory

show abstract

Section: Pendahuluanunclassified

Simulasi Perubahan Densitas Muatan Adsorpsi Atom Hidrogen-Grafena Dengan Teori Fungsi Kerapatan

Johannes

2018

FISA

View full text Add to dashboard Cite

show abstract

“…Физисорбция водорода -простой, но практически важный метод хранения H 2 . В разное время многие материалы были всесторонне исследованы в качестве кандидатов для твердотельного хранения водорода: гидриды металлов [4], нанопористые материалы, в основном пористый углерод [5] и металлоорганические каркасы (MOF) [6], графен [7,8], углеродные нанотрубки (УНТ) [9,10] и различные наноструктуры [11][12][13]. Графен рассматривается как потенциальная среда для хранения водорода из-за своей доступности и относительно низкой стоимости, высоких механических характеристик, низкой плотности, высокой площади поверхности [14], но низкие энергии взаимодействия H 2 /графен (порядка 1 ккал/моль) [15] не позволяют утверждать о высокой способности к хранению водорода при комнатной температуре.…”

Section: Introductionunclassified

Quantum chemical simulation of hydrogen adsorption in pores: A study by DFT, SAPT0 and IGM methods

Петрушенко

2022

Izvestiâ vuzov. Prikladnaâ himiâ i biotehnologiâ

Self Cite

View full text Add to dashboard Cite

Hydrogen as a versatile energy carrier continues to attract research attention in the field of applied chemistry. One of the fundamental issues on the way to hydrogen economy is the difficulty of hydrogen storage. Physical adsorption of hydrogen in pores is a feasible and effective method of hydrogen storage. Among existing hydrogen-adsorbing materials, carbon nanostructures possess a number of advantages due to their high adsorption capacity, significant strength and low weight. In this work, we use the modern methods of quantum chemistry (DFT, SAPT0 and IGM) to study the adsorption of molecular hydrogen in a series of simulated slit-like carbon micropores with a distance between the walls of d = 4–10 Å, including the introduction of an H2 molecule into a pore, filling pores with these molecules and investigating the interactions between H2 molecules inside the pores. It was found that, depending on the value of parameter d, adsorbed hydrogen molecules form one (d = 6, 7 Å) or two layers (d = 8, 9, 10 Å) inside the pore. At the same time, for pores with small d values, high potential barriers to the introduction of H2 into a pore were observed. The decomposition of the interaction energy into components showed dispersion interactions to make a major contribution to the energy of attraction (72–82%). Moreover, an increase in the number of H2 molecules adsorbed in the pore decreases the significance of dispersion interactions (up to 61%) and increases the contribution of electrostatic and induction interactions to intermolecular attraction. Gravimetric density (GD) values were determined for pores with d = 6, 7, 8, 9, 10 Å, comprising 1.98, 2.30, 2.93, 3.25 and 4.49 wt%, respectively. It is assumed that the revealed peculiarities of hydrogen adsorption in pores will contribute to the use of carbon porous structures as a medium for hydrogen storage.

show abstract

Interactions of amine functional group with Stone-Wales defects on single-walled carbon nanotubes: A theoretical study

Doudou

2022

Computational Condensed Matter

View full text Add to dashboard Cite

DFT Calculations of Hydrogen Adsorption inside Single‐Walled Carbon Nanotubes

Cited by 13 publications

References 43 publications

Simulasi Perubahan Densitas Muatan Adsorpsi Atom Hidrogen-Grafena Dengan Teori Fungsi Kerapatan

Simulasi Perubahan Densitas Muatan Adsorpsi Atom Hidrogen-Grafena Dengan Teori Fungsi Kerapatan

Quantum chemical simulation of hydrogen adsorption in pores: A study by DFT, SAPT0 and IGM methods

Interactions of amine functional group with Stone-Wales defects on single-walled carbon nanotubes: A theoretical study

Contact Info

Product

Resources

About