Investigation of hydrogen adsorption behavior of graphene under varied conditions using a novel energy-centered method

2021 ◽  
Author(s):  
Nitin Luhadiya ◽  
S. I. Kundalwal ◽  
S. K. Sahu
Keyword(s):  
Hydrogen Adsorption ◽  
Adsorption Behavior

Preparation of short carbon nanotubes by mechanical ball milling and their hydrogen adsorption behavior

Carbon ◽  
2003 ◽  
Vol 41 (13) ◽  
pp. 2527-2532 ◽  
Author(s):  
Fu Liu ◽  
Xiaobin Zhang ◽  
Jipeng Cheng ◽  
Jiangpin Tu ◽  
Fanzhi Kong ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Ball Milling ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Short Carbon ◽  
Mechanical Ball Milling

Hydrogen adsorption behavior of graphene above critical temperature

2009 ◽  
Vol 34 (5) ◽  
pp. 2329-2332 ◽  
Author(s):  
Lai-Peng Ma ◽  
Zhong-Shuai Wu ◽  
Jing Li ◽  
Er-Dong Wu ◽  
Wen-Cai Ren ◽  
...  
Keyword(s):  
Critical Temperature ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior

Hydrogen Adsorption Behavior on Stainless Steel for Cooling Pipe in Fusion Reactor

2003 ◽  
Vol 44 (2) ◽  
pp. 359-363 ◽  
Author(s):  
Y. Oya ◽  
Y. Makide ◽  
K. Chiba ◽  
S. Tanaka ◽  
Y. Morimoto ◽  
...  
Keyword(s):  
Stainless Steel ◽  
Fusion Reactor ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Cooling Pipe

Ambient rutile VO2(R) hollow hierarchitectures with rich grain boundaries from new-state nsutite-type VO2, displaying enhanced hydrogen adsorption behavior

2012 ◽  
Vol 14 (14) ◽  
pp. 4810 ◽  
Author(s):  
Junfeng Xie ◽  
Changzheng Wu ◽  
Shuanglin Hu ◽  
Jun Dai ◽  
Ning Zhang ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior

scholarly journals Hydrogen Adsorption Behavior of Porous Materials Loaded with Metals

TANSO ◽  
2002 ◽  
Vol 2002 (205) ◽  
pp. 231-237
Author(s):  
Hideyuki Takagi ◽  
Hiroaki Hatori ◽  
Yasushi Soneda ◽  
Yoshio Yamada
Keyword(s):  
Porous Materials ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior

The mechanism of photodriven oxidation of CO over anatase and rutile TiO2 investigated from the hydrogen adsorption behavior

2020 ◽  
Vol 277 ◽  
pp. 119169 ◽  
Author(s):  
Zhongming Wang ◽  
Xiaoxiao Wang ◽  
Hong Wang ◽  
Xun Chen ◽  
Wenxin Dai ◽  
...  
Keyword(s):  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Oxidation Of Co ◽  
Rutile Tio2

scholarly journals Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement

2014 ◽  
Vol 16 (43) ◽  
pp. 23930-23943 ◽  
Author(s):  
Naoki Takehiro ◽  
Ping Liu ◽  
Andreas Bergbreiter ◽  
Jens K. Nørskov ◽  
R. Jürgen Behm
Keyword(s):  
Dft Calculations ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Surface Alloys ◽  
Ensemble Effects ◽  
Periodic Dft Calculations ◽  
Insight Into ◽  
Periodic Dft

Microscopy and spectroscopy measurements together with periodic DFT calculations provide detailed insight into the adsorption behavior of hydrogen on disordered, but structurally well defined PdAu–Pd(111) surface alloys.

Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

2020 ◽  
Vol 19 (08) ◽  
pp. 2050031 ◽  
Author(s):  
Riaz Hussain ◽  
Muhammad Imran ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Ali ◽  
Riaz Hussain ◽  
...  
Keyword(s):  
Density Functional ◽  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Basis Set ◽  
Electronic Nature ◽  
Global Indices ◽  
Sensing Applications ◽  
Nlo Response ◽  
Increasing Demand

Due to the increasing demand of Al[Formula: see text]N[Formula: see text] in optoelectronics and sensing materials, we intended to investigate the adsorption behavior, electronic nature and NLO response of hydrogen and different metals decorated Al[Formula: see text]N[Formula: see text] nanocages. Different systems are designed by hydrogen adsorption and encapsulation of metals (Li, Na and K) in Al[Formula: see text]N[Formula: see text]. Density functional theory at B3LYP functional with conjunction of 6-31G([Formula: see text], [Formula: see text] basis set is utilized in order to gain optimized geometries. Different calculations including linear and first-order hyperpolarizability are conducted at same level of theory. Instead of chemiosorption, a phyisosorption phenomenon is seen in all hydrogen adsorbed metal encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters. The [Formula: see text] analysis confirmed the charge separation in hydrogen adsorbed metal encapsulated nanocages. Molecular electrostatic potential (MEP) analysis cleared the different charge sites in all the systems. Similarly, frontier molecular orbitals analysis corroborated the charge densities shifting upon hydrogen adsorption on metal encapsulated AlN nanocages. HOMO–LUMO band gaps suggest effective use of H2-M-AlN in sensing materials. Global indices of reactivity also endorsed that all hydrogen adsorbed metal encapsulated systems are better materials than pure Al[Formula: see text]N[Formula: see text] nanocage for sensing applications. Lastly, linear and first hyperpolarizability of H2-M-AlN nanocages are found to be greater than M-AlN and pure AlN nanocages. Results of these parameters recommend metal encapsulated nanocages as efficient contributors for the applications in hydrogen sensing and optoelectronic devices.

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