A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2on Active Sites in Mordenite

2005 ◽  
Vol 109 (47) ◽  
pp. 22491-22501 ◽  
Author(s):  
L. Benco ◽  
T. Bucko ◽  
J. Hafner ◽  
H. Toulhoat
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals

2018 ◽  
Vol 8 (13) ◽  
pp. 3321-3335 ◽  
Author(s):  
Yunhai Bai ◽  
Benjamin W. J. Chen ◽  
Guowen Peng ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Active Sites ◽  
Density Functional ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Kinetic Isotope

Thermodynamic/kinetic isotope effects for H2/D2 dissociative adsorption calculated on metal surfaces offer a means to identify active sites.

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

Density functional theory study into H2O dissociative adsorption on the Fe5C2(010) surface

2013 ◽  
Vol 468 ◽  
pp. 370-383 ◽  
Author(s):  
Rui Gao ◽  
Dong-Bo Cao ◽  
Shaoli Liu ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Platinum single-atom adsorption on graphene: a density functional theory study

2019 ◽  
Vol 1 (3) ◽  
pp. 1165-1174 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Yuji Hamamoto ◽  
Suprijadi Suprijadi ◽  
Yoshitada Morikawa ◽  
Ikutaro Hamada
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Active Sites ◽  
Density Functional ◽  
Precious Metals ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Single Atoms ◽  
Graphene Edge

Single-atom catalysis, which utilizes single atoms as active sites, is one of promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Here by means of density functional theory based thermodynamics we show that the single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge.

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