Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

Ting-yue, Xie; Wang, Ping; Tian, Cuifeng; Zhao, Guozheng; Jia, Jianfeng; He, Chaozheng; Zhao, Chenxu; Wu, Hai‐Shun

doi:10.3390/molecules27072315

Cited by 10 publications

(9 citation statements)

References 64 publications

(67 reference statements)

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“…Fermi softness is also used to describe the adsorption activity of Mn-modified graphene catalyst by Wu's group. 84 They discovered a substantial negative correlation (R 2 = 0.93) between Fermi softness and adsorption energy at kT = 2.8 eV. The Fermi softness is increased with the increase of the adsorption energy.…”

Section: Fermi Softnessmentioning

confidence: 95%

DFT-Assisted Low-Dimensional Carbon-based Electrocatalysts Design and Mechanism Study: A Review

Yan¹,

Han²,

Xu³

et al. 2022

Preprint

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Low-dimensional carbon-based (LDC) materials have attracted extensive research attentions in electrocatalysis because of their unique advantages such as structural diversity, low cost, and chemical tolerance. They have been widely used in a broad range of electrochemical reactions to relief environmental pollution and energy crisis. Typical examples include hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO2RR), and nitrogen reduction reaction (NRR). Traditional “trial and error” strategies seriously slowed down the rational design of electrocatalysts for these important applications. Recent studies show that the combination of density functional theory (DFT) calculations and experimental research is capable of accurately predicting the structures of electrocatalysts, thus could reveal the catalytic mechanisms. Herein, current well-recognized collaboration methods of theory and practice are reviewed. The history of modern DFT, commonly used calculation methods, and basic functionals are briefly summarized. Special attention is paid to descriptors that are widely accepted as a bridge links the structure and activity, and the breakthroughs for high-volume accurate prediction of electrocatalysts. Importantly, correlating multiple descriptors are used to systematically describe the complicated interfacial electrocatalytic processes of LDC catalysts. In addition, machine learning and high-throughput simulations are crucial in assisting the discovery of new multiple descriptors and reaction mechanisms. This review will guide the further development of LDC electrocatalysts for extended applications from the aspect of DFT computations.

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Section: Fermi Softnessmentioning

confidence: 95%

DFT-Assisted Low-Dimensional Carbon-based Electrocatalysts Design and Mechanism Study: A Review

Yan¹,

Han²,

Xu³

et al. 2022

Preprint

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“…Согласно численным расчетам [33][34][35], значения d i для молекул газа С, N и O лежат в интервале Значения εi , найденные из уравнения εi = ε i + (ε i ), и Z i приведены в таблице. Полученные нами величины зарядов значительно превосходят результаты в численных расчетов [37,38], но того же порядка, что в [39] (в [37,38] длины адсорбционных связей значительно больше, чем в нашей работе).…”

Section: численные оценкиunclassified

К Теории Адгезии Органических Макромолекул На Однослойном Графене: Модель Оборванных Связей

Давыдов¹

2022

Физика Твердого Тела

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A model is proposed in which the interaction of a macromolecule (MM) with a single-layer graphene (SLG) is carried out by dangling interfacial molecular bonds. To estimate the energy of MM ̶ SLG stitching, or adsorption energy (the index i numbers the broken links), a simple theoretical scheme, permitting to obtain analytical results, was used. The adhesion energy is defined as the sum of the terms , where is the concentration of i-type dangling bonds. The obtained results are compared with experimental data on adhesion for various heterostructures.

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“…Finally, the energy gap only in chemical adsorption becomes an opening that let a high amount of electrons transfer between energy bands. Physical adsorption has small energy raise and not enough to make a change in the energy gap state [26]. Figure (3) represent HOMO and LUMO charge density distribution for pure and Al-doped graphene materials that interacted with HCN gas molecule.…”

Section: -2 Adsorption Energymentioning

confidence: 99%

Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

Al-Aaraji¹,

Yaseen

Madlol³

et al. 2022

IOP Conf. Ser.: Earth Environ. Sci.

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In the present study, the density function theory (DFT) method was used to compute structural, electronic and spectroscopic properties for pure and aluminum (Al) doped graphene materials, 6-13G basis set and hybrid function B3LYP were used in the present study. The structural properties show that pure and Al-doped graphene materials have a plane surface, also all bond lengths are in agreement with experimental results. Energy gap calculation shows that pure and Al-doped graphene materials have having semiconductor nature. When hydro cyanide gas molecule will have interacted on the surface of pure and Al-doped graphene materials, properties belonging to the systems under study will change. The result shows that interaction of HCN gas molecule with Al-doped graphene material the surface will rise up, but in the pure system, the surface remains plane. Adsorption calculation shows that HCN gas molecule can interact with the surface of a system under study. high chemical adsorption appears at a distance 1 Å between the gas molecule and pure and Al-doped graphene materials. Increasing adsorption distance interaction strength will be decreased until reached 0.002 eV. Positive adsorption energy refers to the repulsion force between the gas molecule and the surface. Fourier transformation infrared radiation (FT-IR) spectroscopy has been used to point-free radicals for interacted systems. It is pointed to carbon groups such as C-C, C-H, C-N and C-Al, also results show that all wave numbers results are in agreement with previous reports. Appear cyanide radical is a sign of chemical adsorption between gas molecules and the surface of pure and Al-doped graphene materials.

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Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

Cited by 10 publications

References 64 publications

DFT-Assisted Low-Dimensional Carbon-based Electrocatalysts Design and Mechanism Study: A Review

DFT-Assisted Low-Dimensional Carbon-based Electrocatalysts Design and Mechanism Study: A Review

К Теории Адгезии Органических Макромолекул На Однослойном Графене: Модель Оборванных Связей

Investigation the ability of pure and Al-doped graphene nano materials to detect toxic gases using first principle study

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