Metal-phthalocyanine ordered layers on Au(110): Metal-dependent adsorption energy

2014 ◽  
Vol 140 (24) ◽  
pp. 244704 ◽  
Author(s):  
Lorenzo Massimi ◽  
Marco Angelucci ◽  
Pierluigi Gargiani ◽  
Maria Grazia Betti ◽  
Silvia Montoro ◽  
...  
Keyword(s):  
Adsorption Energy ◽  
Metal Phthalocyanine ◽  
Ordered Layers

Influence of metal phthalocyanine molecular orientation on charge separation at organic donor/acceptor interface

2021 ◽  
Author(s):  
Heeseon Lim ◽  
Sena Yang ◽  
Sang-Hoon Lee ◽  
Jung-Yong Lee ◽  
Yeunhee Lee ◽  
...  
Keyword(s):  
Solar Cell ◽  
Charge Separation ◽  
Molecular Orientation ◽  
Organic Solar Cell ◽  
Metal Phthalocyanine ◽  
Dipole Orientation ◽  
Highly Efficient ◽  
Donor Acceptor

To achieve a highly efficient organic solar cell (OPVs), control of molecular orientation is one of prime important factors, for interfacial dipole orientation and energy offset at donor/acceptor (D/A) interface...

Flower-like tungsten-doped Fe–Co phosphides as efficient electrocatalysts for hydrogen evolution reaction

CrystEngComm ◽  
2021 ◽  
Author(s):  
Qian Zhang ◽  
Shuihua Tang ◽  
Lieha Shen ◽  
Weixiang Yang ◽  
Zhen Tang ◽  
...  
Keyword(s):  
Fuel Cell ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Adsorption Energy ◽  
High Performance ◽  
Hydrogen Adsorption ◽  
Cost Effective

Developing cost-effective and high-performance electrocatalysts for hydrogen evolution reaction (HER) are imperative thanks to rapid increase of fuel-cell driven vehicles. Tungsten (W) possesses advantages of optimized hydrogen adsorption energy and...

Zn2+ stabilized Pd clusters with enhanced covalent metal–support interaction via the formation of Pd–Zn bonds to promote catalytic thermal stability

Nanoscale ◽  
2020 ◽  
Vol 12 (27) ◽  
pp. 14825-14830
Author(s):  
Kai-Qiang Jing ◽  
Yu-Qing Fu ◽  
Zhi-Qiao Wang ◽  
Zhe-Ning Chen ◽  
Hong-Zi Tan ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Adsorption Energy ◽  
Catalytic Performance ◽  
Support Interaction ◽  
Metal Support Interaction ◽  
Metal Support ◽  
Pd Clusters

Zn2+-Modified MgAl-LDH with ultra-low Pd cluster loading was synthesized. The higher adsorption energy and strong covalent metal–support interaction via forming Pd–Zn bonds over Pd/ZnMgAl-LDH account for the robust catalytic performance.

scholarly journals A theoretical and experimental study of the adsorptive removal of hexavalent chromium ions using graphene oxide as an adsorbent

2020 ◽  
Vol 18 (1) ◽  
pp. 936-942
Author(s):  
Ardhmeri Alija ◽  
Drinisa Gashi ◽  
Rilinda Plakaj ◽  
Admir Omaj ◽  
Veprim Thaçi ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Hexavalent Chromium ◽  
Adsorption Energy ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Theoretical Calculations ◽  
Chemical Oxidation ◽  
Chromium Ions ◽  
Adsorption Sites ◽  
Vis Spectroscopy

AbstractThis study is focused on the adsorption of hexavalent chromium ions Cr(vi) using graphene oxide (GO). The GO was prepared by chemical oxidation (Hummers method) of graphite particles. The synthesized GO adsorbent was characterized by Fourier transform infrared spectroscopy and UV-Vis spectroscopy. It was used for the adsorption of Cr(vi) ions. The theoretical calculations based on density functional theory and Monte Carlo calculations were used to explore the preferable adsorption site, interaction type, and adsorption energy of GO toward the Cr(vi) ions. Moreover, the most stable adsorption sites were used to calculate and plot noncovalent interactions. The obtained results are important as they give molecular insights regarding the nature of the interaction between GO surface and the adsorbent Cr(vi) ions. The found adsorption energy of −143.80 kcal/mol is indicative of the high adsorptive tendency of this material. The adsorption capacity value of GO toward these ions is q = 240.361 mg/g.

Adsorption energy as a promising single-parameter descriptor for single atom catalysis in the oxygen evolution reaction

2021 ◽  
Author(s):  
Hai-Cai Huang ◽  
Jun Li ◽  
Yang Zhao ◽  
Jing Chen ◽  
Yu-Xiang Bu ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Adsorption Energy ◽  
Oxygen Evolution Reaction ◽  
Single Parameter ◽  
Single Atom ◽  
Highly Efficient

A highly efficient and reliable single-parameter descriptor for offering a strategy to rationally design SACs for the OER.

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