Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

Chun-guang, Long; Zhang, J.; Zhang, Z.; Liu, C.H.; Yu, Kaifu

doi:10.1016/j.apsusc.2014.10.041

Cited by 31 publications

(12 citation statements)

References 22 publications

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“… 33–36 DFT has made an unparalleled impact on the application of quantum mechanics to interesting and challenging problems in chemistry for the past several decades. 37–39 In coordinate systems, bonding interactions between metal ions and complexing agents can be predicted and investigated by quantum chemical calculations. 40–43 …”

Section: Introductionmentioning

confidence: 99%

Theoretical and experimental studies of the influence of gold ions and DMH on cyanide-free gold electrodeposition

Ren

Liu

2018

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Theoretical and experimental studies of the influence of gold ions and DMH on cyanide-free gold electrodeposition

Ren

Liu

2018

RSC Adv.

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“…We show herein that contrary to H 2 O + Al(100) and H 2 O + Al(111), the water monomer dissociation barrier on Al 6 is significantly lower, amounting to only about 2 kcal/mol, and that unlike the H 2 O + Al system, the H 2 loss barrier lies considerably below separated H 2 O + Al 6 . Most importantly, our findings for the water dimer reaction indicate that the overall O–H dissociation barrier is removed.…”

Section: Introductionmentioning

confidence: 63%

“…The energetically preferred on-top configuration for the molecularly adsorbed water monomer on Al(100) was confirmed by the plane-wave pseudopotential DFT study . For the interaction of an isolated H 2 O molecule with an Al(111) surface modeled by the Al clusters and by the slab with periodic boundary conditions, , the top site was found likewise to be most favorable. As in the H 2 O + Al(100) case, a high-energy barrier was predicted by DFT for dissociation of a water monomer on this surface, reported to be 59.3 kcal/mol …”

Section: Introductionmentioning

confidence: 93%

Adsorption, Dissociation, and Dehydrogenation of Water Monomer and Water Dimer on the Smallest 3D Aluminum Particle. The O–H Dissociation Barrier Disappears for the Dimer

Moc

2016

J. Phys. Chem. A

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We present a detailed mechanistic study on the interaction and reaction of water monomer and water dimer with the smallest 3D aluminum particle (Al) by employing density functional and explicitly correlated coupled cluster CCSD(T)-F12 theories. Water adsorption, dissociation, and dehydrogenation are considered. For the monomer reaction, where core-valence correlation and an extrapolation to the complete basis set limit is allowed for, our coupled cluster calculations predict the O-H dissociation barrier of about 2 kcal/mol. For the dimer reaction, two distinct reaction paths are identified, initiated by forming separate dimer complexes wherein (HO) adsorbs mainly via the oxygen atom of the donor HO molecule. The key O-H dissociation transition states of the dimer reaction involve a concerted migration of two H atoms resulting in the dissociation of the donor molecule and formation of the OH-water complex adsorbed on the metal cluster's surface. The most remarkable feature of both dimer reaction energy profiles is the lack of the overall energy barrier for the (rate-determining) O-H dissociation. The hydrogen bond acceptor molecule is suggested to have an extra catalytic effect on the O-H dissociation barrier of the hydrogen bond donor molecule by removing this barrier. A similar effect on the dehydrogenation step is indicated.

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“…Spontaneous dissociation was not observed on the other surfaces investigated. DFT calculations revealed a large energy barrier for H 2 O dissociation on Al(111) [41].…”

Section: Resultsmentioning

confidence: 99%

Co-Adsorption of H2O, OH, and Cl on Aluminum and Intermetallic Surfaces and Its Effects on the Work Function Studied by DFT Calculations

et al. 2019

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The energetics of adsorption of H2O layers and H2O layers partially replaced with OH or Cl on an Al(111) surface and on selected surfaces of intermetallic phases, Mg2Si and Al2Cu, was studied by first-principle calculations using the density function theory (DFT). The results show that H2O molecules tended to bind to all investigated surfaces with an adsorption energy in a relatively narrow range, between –0.8 eV and –0.5 eV, at increased water coverage. This can be explained by the dominant role of networks of hydrogen bonds at higher H2O coverage. On the basis of the work function, the calculated Volta potential data suggest that both intermetallic phases became less noble than Al(111); also, the Volta potential difference was larger than 1 V when the coverage of the Cl-containing ad-layer reached one monolayer. The energetics of H2O dissociation and substitution by Cl as well as the corresponding work function of each surface were also calculated. The increase in the work function of the Al(111) surface was attributed to the oxidation effect during H2O adsorption, whereas the decrease of the work function for the Mg2Si(111)–Si surface upon H2O adsorption was explained by atomic and electronic rearrangements in the presence of H2O and Cl.

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Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

Cited by 31 publications

References 22 publications

Theoretical and experimental studies of the influence of gold ions and DMH on cyanide-free gold electrodeposition

Theoretical and experimental studies of the influence of gold ions and DMH on cyanide-free gold electrodeposition

Adsorption, Dissociation, and Dehydrogenation of Water Monomer and Water Dimer on the Smallest 3D Aluminum Particle. The O–H Dissociation Barrier Disappears for the Dimer

Co-Adsorption of H2O, OH, and Cl on Aluminum and Intermetallic Surfaces and Its Effects on the Work Function Studied by DFT Calculations

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