Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces

Tran, Nam V.; Righi, Maria Clelia

doi:10.1016/j.carbon.2022.07.056

Cited by 11 publications

(24 citation statements)

References 76 publications

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“…Previous works showed that ketone configurations are more stable for the C(110) and C(001) at low adsorption coverage . Meanwhile, the configuration is highly unfavorable for the C(111) reconstructed surface …”

Section: Resultsmentioning

confidence: 97%

Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules

Ta,

Tran,

Righi

2023

Langmuir

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Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of diamond and compare them for different surface orientations and passivation by oxygen, hydrogen, and water fragments. The primary mechanism of wear is identified as the detachment of the carbon chains. This is particularly true for oxidized diamond and diamonds interacting with silica. A very interesting result concerns the role of stress, which reveals that compressive stresses can highly favor wear, making it even energetically favorable.

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Section: Resultsmentioning

confidence: 97%

Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules

Ta,

Tran,

Righi

2023

Langmuir

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“…23 The T h i s c o n t e n t i s presence of C−O and C�O functional groups can alter the diamond surface chemistry and its reactivity. 9,10 As oxygen is dissociated on diamond at a lower energy barrier than those of H 2 and H 2 O, 24 the oxygenation of diamond surfaces tends to be more prevalent than hydrogenation and hydroxylation. However, the atomistic understanding of the effects of oxygenation on the trbilogical properties of silica−diamond interfaces remains limited.…”

Section: Introductionmentioning

confidence: 99%

“…When it comes to silica–diamond contacts, O-terminated diamond surfaces exhibit lower adhesion and larger separation compared to H-passivated surfaces, mainly due to the large atomic size of oxygen, which induces higher steric hindrance compared to hydrogen . The presence of C–O and CO functional groups can alter the diamond surface chemistry and its reactivity. , As oxygen is dissociated on diamond at a lower energy barrier than those of H 2 and H 2 O, the oxygenation of diamond surfaces tends to be more prevalent than hydrogenation and hydroxylation. However, the atomistic understanding of the effects of oxygenation on the trbilogical properties of silica–diamond interfaces remains limited.…”

Section: Introductionmentioning

confidence: 99%

Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations

Ta,

Tran,

Righi

2023

ACS Appl. Nano Mater.

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Controlling friction and wear at silica–diamond interfaces is crucial for their relevant applications in tribology such as micro-electromechanical systems and atomic force microscopes. However, the tribological performance on diamond surfaces is highly affected by the working environment where atmospheric gases are present. In this work, we investigate the effects of adsorbed oxygen on the friction and wear of diamond surfaces sliding against silica by massive ab initio molecular dynamics simulations. Different surface orientations, O-coverages, and tribological conditions are considered. The results suggest that diamond surfaces with full oxygen passivation are very effective in preventing surface adhesion, and as a result present extremely low friction and wear. At low oxygen coverage, Si–O–C bond formation was observed as well as atomistic wear initiated from C–C bond breaking at extreme pressure. The analysis of electronic structures of the configurations resulting from key tribochemical reactions clarifies the mechanisms of friction reduction and atomistic wear. Overall, our accurate in silico experiments shed light on the influence of adsorbed oxygen on the tribological properties and wear mechanisms of diamond against silica.

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“…Theoretical analyses (e.g., 20) also show that dissociative O 2 adsorption is highly favorable on unsaturated carbon centers. The presence of reactive carbon dangling bonds is responsible for the appearance of numerous surface functionalities.…”

Section: Introductionmentioning

confidence: 99%

“…In an oxygen environment, those dangling bonds can be saturated with O atoms and thus-formed surface species are mainly epoxide and carbonyl groups. 20 The chemical reaction of oxygen with a carbon surface can lead to the desorption of CO and etching of the surface as has been studied by the Morikawa group. 21 Nevertheless, the literature provides no direct experimental evidence that confirms the proposed mechanism.…”

Section: Introductionmentioning

confidence: 99%

Room-Temperature Oxygen Dissociative Chemisorption on Carbon Surface–Experimental Evidence

Wiśniewski,

Moszczyńska,

Liu

2023

Langmuir

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Oxygen interaction with the carbon surface is one of the most important topics of study in the field of material chemistry. In this work, experimental evidence for molecular oxygen dissociative chemisorption on a carbon surface at room temperature is shown for the first time. It was determined that the process occurs only on the bare carbon surface, and the quantitative description of the phenomena is possible using the Temkin model, which explains an almost linear decrease in the calorimetric heat of adsorption. The results provided by in situ infrared studies show that surface carbonyl oxides appear as intermediates of final functionality, i.e., carbonyl structures. Examining the thermal stability of surface structures shows that all surface species decompose at temperatures below 500 °C, leaving a pristine carbon surface.

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Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces

Cited by 11 publications

References 76 publications

Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules

Atomistic Wear Mechanisms in Diamond: Effects of Surface Orientation, Stress, and Interaction with Adsorbed Molecules

Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations

Room-Temperature Oxygen Dissociative Chemisorption on Carbon Surface–Experimental Evidence

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