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Yanhui Yang, Ling Lin, Mengxi Li, Xueying Zhang, Chunli Yang, Yuting Wang, Bin Fan, Congmei Chen and Wenjia Luo
Coalbed methane (CBM) is of great economic value. However, at the same time, CBM is facing a multitude of technological challenges. The water blocking effect (WBE) is one of the physical effects that controls the production of CBM. To alleviation WBE, it...
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Shuai Yang, Zhiyong Wang, Xueqiong Dai, Jianrong Xiao, Mengqiu Long and Tong Chen
Phosphorene, due to its large surface-to-volume ratio and high chemical activity, shows potential application for gas sensing. In order to explore its sensing performance, we have performed the first-principles calculations based on density functional th...
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Shiyuan Zhu and Shouxiao Ma
A transition metal (TM) doped InN monolayer has demonstrated with superior behavior for gas adsorption and sensing. For this paper, we studied the adsorption behavior of a Pd-doped InN (Pd-InN) monolayer upon CO and NO using the first-principles theory. ...
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Guocai Tian, Yuxiang Mo and Jianmin Tao
The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density functional on binding e...
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